NPASS drugs

Drug Information

Drug ID:	NPD6089
Drug Name:
Molecular Formula:	C24H35N5O8S
Canonical SMILES:	OC(=O)C[C@@H](C(=N[C@H](C(=O)N1CCS(=O)(=O)CC1)C(C)C)O)N=C(CCCOc1ccc(cc1)C(=N)N)O
Standard InCHI:	InChI=1S/C24H35N5O8S/c1-15(2)21(24(34)29-9-12-38(35,36)13-10-29)28-23(33)18(14-20(31)32)27-19(30)4-3-11-37-17-7-5-16(6-8-17)22(25)26/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H3,25,26)(H,27,30)(H,28,33)(H,31,32)/t18-,21-/m0/s1
Standard InCHIKey:	FPOQHPVEVPIFME-RXVVDRJESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6089

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	142
0.1-0.2	1132
0.2-0.3	6490
0.3-0.4	6466
0.4-0.5	11733
0.5-0.6	4479
0.6-0.7	410
0.7-0.8	38
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7725	NPC477526
Intermediate Similarity	0.7577	NPC477527
Intermediate Similarity	0.7474	NPC329731
Intermediate Similarity	0.7474	NPC4910
Intermediate Similarity	0.746	NPC315542
Intermediate Similarity	0.7423	NPC59827
Intermediate Similarity	0.7423	NPC184933
Intermediate Similarity	0.7377	NPC186617
Intermediate Similarity	0.7363	NPC254700
Intermediate Similarity	0.7337	NPC473693
Intermediate Similarity	0.7337	NPC471568
Intermediate Similarity	0.7322	NPC473502
Intermediate Similarity	0.7308	NPC472923
Intermediate Similarity	0.7273	NPC324081
Intermediate Similarity	0.7257	NPC189908
Intermediate Similarity	0.7243	NPC40234
Intermediate Similarity	0.7193	NPC307682
Intermediate Similarity	0.7189	NPC315388
Intermediate Similarity	0.7182	NPC287757
Intermediate Similarity	0.7182	NPC319320
Intermediate Similarity	0.7151	NPC475204
Intermediate Similarity	0.7151	NPC475123
Intermediate Similarity	0.7151	NPC196091
Intermediate Similarity	0.7128	NPC61332
Intermediate Similarity	0.7128	NPC240130
Intermediate Similarity	0.7092	NPC473378
Intermediate Similarity	0.7092	NPC248822
Intermediate Similarity	0.7092	NPC473407
Intermediate Similarity	0.709	NPC50016
Intermediate Similarity	0.7068	NPC153554
Intermediate Similarity	0.7065	NPC473450
Intermediate Similarity	0.7059	NPC46009
Intermediate Similarity	0.7045	NPC81026
Intermediate Similarity	0.7033	NPC323336
Intermediate Similarity	0.7033	NPC326349
Intermediate Similarity	0.7031	NPC473404
Intermediate Similarity	0.7016	NPC475421
Intermediate Similarity	0.701	NPC299806
Remote Similarity	0.6995	NPC311357
Remote Similarity	0.699	NPC102959
Remote Similarity	0.6989	NPC61004
Remote Similarity	0.6989	NPC322878
Remote Similarity	0.6989	NPC266741
Remote Similarity	0.6984	NPC306804
Remote Similarity	0.6984	NPC273755
Remote Similarity	0.6965	NPC477550
Remote Similarity	0.6965	NPC477552
Remote Similarity	0.6959	NPC470392
Remote Similarity	0.6954	NPC60516
Remote Similarity	0.6952	NPC294516
Remote Similarity	0.6952	NPC107938
Remote Similarity	0.6947	NPC471165
Remote Similarity	0.6947	NPC164608
Remote Similarity	0.6947	NPC476227
Remote Similarity	0.6947	NPC158277
Remote Similarity	0.6927	NPC132771
Remote Similarity	0.6927	NPC194671
Remote Similarity	0.6927	NPC269750
Remote Similarity	0.6907	NPC470112
Remote Similarity	0.6907	NPC167763
Remote Similarity	0.6907	NPC470903
Remote Similarity	0.6906	NPC286551
Remote Similarity	0.69	NPC477632
Remote Similarity	0.69	NPC477638
Remote Similarity	0.6897	NPC477551
Remote Similarity	0.6895	NPC248670
Remote Similarity	0.689	NPC469442
Remote Similarity	0.689	NPC277306
Remote Similarity	0.6869	NPC477636
Remote Similarity	0.6868	NPC39431
Remote Similarity	0.6865	NPC469243
Remote Similarity	0.686	NPC219350
Remote Similarity	0.686	NPC194699
Remote Similarity	0.6859	NPC279871
Remote Similarity	0.6856	NPC477637
Remote Similarity	0.685	NPC302715
Remote Similarity	0.6848	NPC207675
Remote Similarity	0.6848	NPC212699
Remote Similarity	0.6842	NPC89831
Remote Similarity	0.6842	NPC230611
Remote Similarity	0.6839	NPC45037
Remote Similarity	0.6837	NPC138083
Remote Similarity	0.6831	NPC473580
Remote Similarity	0.6825	NPC25539
Remote Similarity	0.6813	NPC56685
Remote Similarity	0.681	NPC326333
Remote Similarity	0.6806	NPC137627
Remote Similarity	0.6804	NPC32064
Remote Similarity	0.6802	NPC276120
Remote Similarity	0.68	NPC477631
Remote Similarity	0.6796	NPC473491
Remote Similarity	0.6791	NPC478007
Remote Similarity	0.6789	NPC274198
Remote Similarity	0.6789	NPC198254
Remote Similarity	0.6786	NPC471049
Remote Similarity	0.6786	NPC471050
Remote Similarity	0.6786	NPC471048
Remote Similarity	0.6784	NPC64140
Remote Similarity	0.6784	NPC283207
Remote Similarity	0.6784	NPC174122
Remote Similarity	0.678	NPC212850
Remote Similarity	0.678	NPC83289
Remote Similarity	0.678	NPC189724
Remote Similarity	0.6778	NPC9373
Remote Similarity	0.6774	NPC475544
Remote Similarity	0.6771	NPC165285
Remote Similarity	0.6771	NPC155506
Remote Similarity	0.6771	NPC473354
Remote Similarity	0.6771	NPC473402
Remote Similarity	0.6771	NPC159767
Remote Similarity	0.6769	NPC476321
Remote Similarity	0.6766	NPC328763
Remote Similarity	0.6763	NPC274732
Remote Similarity	0.6757	NPC56635
Remote Similarity	0.6755	NPC223207
Remote Similarity	0.6746	NPC478005
Remote Similarity	0.6746	NPC469444
Remote Similarity	0.6745	NPC326027
Remote Similarity	0.6739	NPC244509
Remote Similarity	0.6737	NPC129486
Remote Similarity	0.6735	NPC471526
Remote Similarity	0.6734	NPC234069
Remote Similarity	0.6732	NPC242728
Remote Similarity	0.6728	NPC478008
Remote Similarity	0.672	NPC304074
Remote Similarity	0.672	NPC290755
Remote Similarity	0.672	NPC471771
Remote Similarity	0.672	NPC244336
Remote Similarity	0.6719	NPC475532
Remote Similarity	0.6702	NPC276506
Remote Similarity	0.67	NPC149962
Remote Similarity	0.67	NPC477639
Remote Similarity	0.6685	NPC105717
Remote Similarity	0.6683	NPC94862
Remote Similarity	0.6683	NPC123859
Remote Similarity	0.6667	NPC144314
Remote Similarity	0.6667	NPC235194
Remote Similarity	0.6667	NPC63931
Remote Similarity	0.6651	NPC246303
Remote Similarity	0.6651	NPC469445
Remote Similarity	0.6649	NPC241794
Remote Similarity	0.6649	NPC476268
Remote Similarity	0.6649	NPC196243
Remote Similarity	0.6636	NPC316297
Remote Similarity	0.6636	NPC66191
Remote Similarity	0.6636	NPC314817
Remote Similarity	0.6635	NPC473460
Remote Similarity	0.6634	NPC323662
Remote Similarity	0.6634	NPC50548
Remote Similarity	0.663	NPC97004
Remote Similarity	0.663	NPC136951
Remote Similarity	0.663	NPC16188
Remote Similarity	0.663	NPC262166
Remote Similarity	0.663	NPC247298
Remote Similarity	0.663	NPC161155
Remote Similarity	0.6629	NPC476989
Remote Similarity	0.6629	NPC197921
Remote Similarity	0.6618	NPC329295
Remote Similarity	0.6617	NPC473305
Remote Similarity	0.6617	NPC163961
Remote Similarity	0.6616	NPC294951
Remote Similarity	0.6614	NPC289776
Remote Similarity	0.6614	NPC133470
Remote Similarity	0.6614	NPC191863
Remote Similarity	0.6603	NPC473422
Remote Similarity	0.6598	NPC26108
Remote Similarity	0.6598	NPC17698
Remote Similarity	0.6597	NPC209463
Remote Similarity	0.6593	NPC97282
Remote Similarity	0.6592	NPC469360
Remote Similarity	0.6592	NPC468984
Remote Similarity	0.6592	NPC91953
Remote Similarity	0.6571	NPC471953
Remote Similarity	0.6562	NPC66490
Remote Similarity	0.6562	NPC280022
Remote Similarity	0.6559	NPC123011
Remote Similarity	0.6559	NPC256689
Remote Similarity	0.6557	NPC245974
Remote Similarity	0.6557	NPC13470
Remote Similarity	0.6554	NPC6570
Remote Similarity	0.6541	NPC202198
Remote Similarity	0.6538	NPC311658
Remote Similarity	0.6535	NPC29531
Remote Similarity	0.6514	NPC326966
Remote Similarity	0.651	NPC328649
Remote Similarity	0.649	NPC469443
Remote Similarity	0.6488	NPC471563
Remote Similarity	0.6486	NPC233702
Remote Similarity	0.6464	NPC123761
Remote Similarity	0.6462	NPC220060
Remote Similarity	0.6452	NPC5194
Remote Similarity	0.6452	NPC261934
Remote Similarity	0.6441	NPC169766
Remote Similarity	0.6439	NPC314083
Remote Similarity	0.6421	NPC114806
Remote Similarity	0.6414	NPC97526
Remote Similarity	0.6414	NPC119652
Remote Similarity	0.641	NPC328494
Remote Similarity	0.6402	NPC145178
Remote Similarity	0.6402	NPC471649

Drug Structure

NPD6089 OpenBabel08211708292D 44 45 0 0 1 0 0 0 0 0999 V2000 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 16 22 1 0 0 0 0 17 37 1 0 0 0 0 18 14 1 1 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 27 2 3 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 20 32 1 0 0 0 0 21 15 1 6 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 28 2 3 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 24 34 2 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 30 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016485
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	553.22
ALogP	-1.9954
MLogP	2.56
XLogP	0.482
HDA	12
HBD	5
Rotatable Bonds	20
TPSA	224.41
RO5 Violation	2