NPASS drugs

Drug Information

Drug ID:	NPD8303
Drug Name:	ABS-212
Molecular Formula:	C41H69N9O8
Canonical SMILES:	CC(C[C@@H](C(=O)[O-])N=C([C@H](C(C)(C)C)N=C([C@@H](N=C([C@@H]1CCCN1C(=O)[C@@H](N=C([C@H](CCC[N+](C)(C)C)C)O)CCCNC(=N)N)O)Cc1ccc(cc1)O)O)O)C
Standard InCHI:	InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/t26-,29-,30-,31-,32-,33+/m0/s1
Standard InCHIKey:	NWPZHWJQSGWXSJ-BJAKLJBYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8303

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	154
0.1-0.2	820
0.2-0.3	3880
0.3-0.4	8794
0.4-0.5	12836
0.5-0.6	3746
0.6-0.7	422
0.7-0.8	178
0.8-0.85	38
0.85-0.9	16
0.9-0.95	6
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9236	NPC129486
High Similarity	0.9177	NPC274198
High Similarity	0.9177	NPC198254
High Similarity	0.9062	NPC475532
High Similarity	0.9057	NPC276506
High Similarity	0.9006	NPC165285
High Similarity	0.8951	NPC196243
High Similarity	0.8839	NPC473580
High Similarity	0.8773	NPC17698
High Similarity	0.8735	NPC473404
High Similarity	0.8734	NPC469243
High Similarity	0.8675	NPC153554
High Similarity	0.8642	NPC280022
High Similarity	0.8616	NPC475544
High Similarity	0.86	NPC48202
High Similarity	0.859	NPC56685
High Similarity	0.8571	NPC223207
High Similarity	0.8519	NPC61004
High Similarity	0.8519	NPC471771
High Similarity	0.8519	NPC304074
High Similarity	0.8519	NPC290755
High Similarity	0.8506	NPC311658
Intermediate Similarity	0.848	NPC94862
Intermediate Similarity	0.8471	NPC261934
Intermediate Similarity	0.8471	NPC5194
Intermediate Similarity	0.843	NPC102959
Intermediate Similarity	0.84	NPC477632
Intermediate Similarity	0.84	NPC477638
Intermediate Similarity	0.8393	NPC97526
Intermediate Similarity	0.8393	NPC119652
Intermediate Similarity	0.8387	NPC16188
Intermediate Similarity	0.8382	NPC240130
Intermediate Similarity	0.8382	NPC61332
Intermediate Similarity	0.8382	NPC60516
Intermediate Similarity	0.8382	NPC477636
Intermediate Similarity	0.8375	NPC326349
Intermediate Similarity	0.8375	NPC323336
Intermediate Similarity	0.8364	NPC475123
Intermediate Similarity	0.8364	NPC475204
Intermediate Similarity	0.8354	NPC202198
Intermediate Similarity	0.8354	NPC262166
Intermediate Similarity	0.8344	NPC63931
Intermediate Similarity	0.8301	NPC476989
Intermediate Similarity	0.8286	NPC477631
Intermediate Similarity	0.8253	NPC46009
Intermediate Similarity	0.825	NPC244509
Intermediate Similarity	0.8242	NPC328649
Intermediate Similarity	0.8239	NPC302715
Intermediate Similarity	0.8235	NPC475564
Intermediate Similarity	0.8235	NPC170302
Intermediate Similarity	0.8235	NPC475409
Intermediate Similarity	0.8221	NPC241794
Intermediate Similarity	0.8176	NPC233702
Intermediate Similarity	0.8146	NPC477639
Intermediate Similarity	0.8118	NPC473546
Intermediate Similarity	0.8113	NPC473491
Intermediate Similarity	0.8107	NPC471165
Intermediate Similarity	0.8098	NPC244336
Intermediate Similarity	0.8047	NPC137627
Intermediate Similarity	0.8	NPC26108
Intermediate Similarity	0.7976	NPC66490
Intermediate Similarity	0.7974	NPC267237
Intermediate Similarity	0.7967	NPC469443
Intermediate Similarity	0.7956	NPC477550
Intermediate Similarity	0.7956	NPC477552
Intermediate Similarity	0.7955	NPC96275
Intermediate Similarity	0.7941	NPC306804
Intermediate Similarity	0.7935	NPC313694
Intermediate Similarity	0.7935	NPC242159
Intermediate Similarity	0.7917	NPC141957
Intermediate Similarity	0.7917	NPC302597
Intermediate Similarity	0.7914	NPC476268
Intermediate Similarity	0.7882	NPC89831
Intermediate Similarity	0.7874	NPC477637
Intermediate Similarity	0.7869	NPC477551
Intermediate Similarity	0.7865	NPC51047
Intermediate Similarity	0.7862	NPC81026
Intermediate Similarity	0.7849	NPC50016
Intermediate Similarity	0.7845	NPC329295
Intermediate Similarity	0.7843	NPC326966
Intermediate Similarity	0.7836	NPC273755
Intermediate Similarity	0.7831	NPC114806
Intermediate Similarity	0.7811	NPC107938
Intermediate Similarity	0.7811	NPC294516
Intermediate Similarity	0.7799	NPC266741
Intermediate Similarity	0.7798	NPC472923
Intermediate Similarity	0.7778	NPC328494
Intermediate Similarity	0.7778	NPC230611
Intermediate Similarity	0.7771	NPC214988
Intermediate Similarity	0.7771	NPC24617
Intermediate Similarity	0.7759	NPC194671
Intermediate Similarity	0.7759	NPC269750
Intermediate Similarity	0.7759	NPC45037
Intermediate Similarity	0.7719	NPC40234
Intermediate Similarity	0.7713	NPC220060
Intermediate Similarity	0.7711	NPC324850
Intermediate Similarity	0.7709	NPC246591
Intermediate Similarity	0.7706	NPC209463
Intermediate Similarity	0.7688	NPC279871
Intermediate Similarity	0.7688	NPC473402
Intermediate Similarity	0.7672	NPC469444
Intermediate Similarity	0.7665	NPC62104
Intermediate Similarity	0.7665	NPC1390
Intermediate Similarity	0.764	NPC299806
Intermediate Similarity	0.7636	NPC39431
Intermediate Similarity	0.763	NPC248670
Intermediate Similarity	0.7624	NPC470728
Intermediate Similarity	0.7622	NPC300443
Intermediate Similarity	0.7596	NPC80514
Intermediate Similarity	0.7595	NPC132636
Intermediate Similarity	0.7586	NPC155506
Intermediate Similarity	0.7586	NPC473354
Intermediate Similarity	0.7586	NPC476227
Intermediate Similarity	0.7586	NPC136797
Intermediate Similarity	0.7586	NPC159767
Intermediate Similarity	0.7581	NPC473450
Intermediate Similarity	0.7562	NPC168861
Intermediate Similarity	0.7561	NPC7817
Intermediate Similarity	0.7561	NPC475168
Intermediate Similarity	0.7558	NPC186617
Intermediate Similarity	0.7552	NPC469445
Intermediate Similarity	0.7526	NPC194699
Intermediate Similarity	0.7526	NPC219350
Intermediate Similarity	0.7516	NPC326241
Intermediate Similarity	0.7514	NPC471568
Intermediate Similarity	0.7514	NPC473693
Intermediate Similarity	0.7487	NPC478005
Intermediate Similarity	0.7486	NPC158277
Intermediate Similarity	0.7485	NPC5719
Intermediate Similarity	0.7485	NPC22883
Intermediate Similarity	0.7485	NPC210377
Intermediate Similarity	0.7485	NPC217804
Intermediate Similarity	0.7484	NPC325651
Intermediate Similarity	0.7453	NPC91953
Intermediate Similarity	0.7442	NPC15068
Intermediate Similarity	0.7425	NPC470902
Intermediate Similarity	0.74	NPC283760
Intermediate Similarity	0.7399	NPC63040
Intermediate Similarity	0.7391	NPC197921
Intermediate Similarity	0.7389	NPC294951
Intermediate Similarity	0.7374	NPC476321
Intermediate Similarity	0.7371	NPC277306
Intermediate Similarity	0.7371	NPC469442
Intermediate Similarity	0.7368	NPC27581
Intermediate Similarity	0.7363	NPC4910
Intermediate Similarity	0.7363	NPC329731
Intermediate Similarity	0.7362	NPC315266
Intermediate Similarity	0.7362	NPC313867
Intermediate Similarity	0.7362	NPC316008
Intermediate Similarity	0.736	NPC475421
Intermediate Similarity	0.7358	NPC314835
Intermediate Similarity	0.7353	NPC319320
Intermediate Similarity	0.7353	NPC287757
Intermediate Similarity	0.7349	NPC324081
Intermediate Similarity	0.7346	NPC469360
Intermediate Similarity	0.7341	NPC254700
Intermediate Similarity	0.7337	NPC248822
Intermediate Similarity	0.7333	NPC471526
Intermediate Similarity	0.7317	NPC314358
Intermediate Similarity	0.7312	NPC59827
Intermediate Similarity	0.7312	NPC6570
Intermediate Similarity	0.7312	NPC184933
Intermediate Similarity	0.7301	NPC314388
Intermediate Similarity	0.7301	NPC315283
Intermediate Similarity	0.7296	NPC25539
Intermediate Similarity	0.7291	NPC323244
Intermediate Similarity	0.7289	NPC2501
Intermediate Similarity	0.7262	NPC473341
Intermediate Similarity	0.7261	NPC478147
Intermediate Similarity	0.7256	NPC5620
Intermediate Similarity	0.7239	NPC77905
Intermediate Similarity	0.7238	NPC470903
Intermediate Similarity	0.7238	NPC167763
Intermediate Similarity	0.7238	NPC470112
Intermediate Similarity	0.7237	NPC200964
Intermediate Similarity	0.7233	NPC244866
Intermediate Similarity	0.7225	NPC289776
Intermediate Similarity	0.7225	NPC191863
Intermediate Similarity	0.7225	NPC133470
Intermediate Similarity	0.7216	NPC196091
Intermediate Similarity	0.7215	NPC255447
Intermediate Similarity	0.7215	NPC130309
Intermediate Similarity	0.7208	NPC6975
Intermediate Similarity	0.7205	NPC471264
Intermediate Similarity	0.7205	NPC471265
Intermediate Similarity	0.72	NPC473502
Intermediate Similarity	0.7198	NPC471049
Intermediate Similarity	0.7198	NPC471048
Intermediate Similarity	0.7198	NPC471050
Intermediate Similarity	0.7197	NPC296712
Intermediate Similarity	0.7196	NPC477527
Intermediate Similarity	0.7195	NPC476978
Intermediate Similarity	0.7195	NPC52748
Intermediate Similarity	0.7189	NPC163961
Intermediate Similarity	0.7189	NPC473305
Intermediate Similarity	0.7188	NPC141050
Intermediate Similarity	0.7176	NPC469903
Intermediate Similarity	0.7171	NPC319950
Intermediate Similarity	0.717	NPC257390
Intermediate Similarity	0.7166	NPC328763

Drug Structure

NPD8303 OpenBabel08211713002D 67 68 0 0 1 0 0 0 0 0999 V2000 9.9155 -9.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 -10.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9363 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -6.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -6.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 -3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 -2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5628 -8.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -5.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8937 -9.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3923 -4.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0322 -5.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2538 -7.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4067 -6.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9885 -6.1982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 -6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -6.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -6.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9229 -6.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 -5.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -5.5745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2756 -7.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3193 -6.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4652 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -7.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6939 -7.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 -5.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9010 -7.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6139 -5.8709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -8.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -8.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 -4.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 50 1 0 0 0 0 8 50 1 0 0 0 0 9 50 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 26 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 44 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 26 3 1 1 0 0 0 26 34 1 0 0 0 0 28 51 1 0 0 0 0 29 14 1 6 0 0 0 29 38 1 0 0 0 0 29 45 1 0 0 0 0 30 24 1 1 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 23 1 6 0 0 0 31 39 1 0 0 0 0 31 47 1 0 0 0 0 32 36 1 6 0 0 0 32 49 1 0 0 0 0 33 37 1 1 0 0 0 33 41 1 0 0 0 0 33 48 1 0 0 0 0 34 45 2 3 0 0 0 34 52 1 0 0 0 0 35 48 2 3 0 0 0 35 53 1 0 0 0 0 36 46 2 3 0 0 0 36 54 1 0 0 0 0 37 47 2 3 0 0 0 37 55 1 0 0 0 0 38 49 1 0 0 0 0 38 56 2 0 0 0 0 39 57 2 0 0 0 0 39 58 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 42 59 1 0 0 0 0 43 60 1 0 0 0 0 43 61 1 0 0 0 0 44 62 1 0 0 0 0 51 63 1 0 0 0 0 52 64 1 0 0 0 0 53 65 1 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 M CHG 2 50 1 58 -1 M END $$$$

External Identifiers

TTD	DIB007317
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	815.53
ALogP	-3.1388
MLogP	4.1
XLogP	0.841
HDA	15
HBD	8
Rotatable Bonds	41
TPSA	272.93
RO5 Violation	3