NPASS drugs

Drug Information

Drug ID:	NPD6891
Drug Name:	aganepag isopropyl
Molecular Formula:	C27H37NO4S
Canonical SMILES:	CCCCC[C@@H](c1ccc(cc1)N1[C@@H](CCCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O
Standard InCHI:	InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1
Standard InCHIKey:	GKRBCKDGBDUAIQ-URXFXBBRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6891

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	161
0.1-0.2	994
0.2-0.3	3881
0.3-0.4	8982
0.4-0.5	12872
0.5-0.6	3610
0.6-0.7	388
0.7-0.8	2
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	0.7143	NPC314098
Intermediate Similarity	0.701	NPC322621
Remote Similarity	0.6919	NPC474058
Remote Similarity	0.6915	NPC470971
Remote Similarity	0.6914	NPC242933
Remote Similarity	0.6911	NPC129624
Remote Similarity	0.6906	NPC314223
Remote Similarity	0.6857	NPC319645
Remote Similarity	0.6845	NPC313757
Remote Similarity	0.6822	NPC475609
Remote Similarity	0.6791	NPC472117
Remote Similarity	0.6753	NPC321211
Remote Similarity	0.672	NPC472106
Remote Similarity	0.6704	NPC308197
Remote Similarity	0.6702	NPC472120
Remote Similarity	0.6702	NPC472101
Remote Similarity	0.6701	NPC97584
Remote Similarity	0.6667	NPC99043
Remote Similarity	0.6667	NPC218594
Remote Similarity	0.6649	NPC315368
Remote Similarity	0.6649	NPC309531
Remote Similarity	0.6649	NPC472102
Remote Similarity	0.6647	NPC472244
Remote Similarity	0.6647	NPC470343
Remote Similarity	0.6629	NPC315051
Remote Similarity	0.6615	NPC186669
Remote Similarity	0.6612	NPC242000
Remote Similarity	0.661	NPC281104
Remote Similarity	0.66	NPC473815
Remote Similarity	0.6598	NPC470548
Remote Similarity	0.6593	NPC478039
Remote Similarity	0.6582	NPC475094
Remote Similarity	0.6555	NPC207971
Remote Similarity	0.6545	NPC470069
Remote Similarity	0.6545	NPC52059
Remote Similarity	0.6543	NPC123241
Remote Similarity	0.6543	NPC61013
Remote Similarity	0.6538	NPC232600
Remote Similarity	0.6536	NPC472243
Remote Similarity	0.6535	NPC5630
Remote Similarity	0.6526	NPC293458
Remote Similarity	0.651	NPC472115
Remote Similarity	0.651	NPC472114
Remote Similarity	0.6508	NPC63210
Remote Similarity	0.6508	NPC243673
Remote Similarity	0.6508	NPC310403
Remote Similarity	0.6508	NPC97380
Remote Similarity	0.6508	NPC148468
Remote Similarity	0.6508	NPC193410
Remote Similarity	0.6508	NPC36495
Remote Similarity	0.6508	NPC263709
Remote Similarity	0.6502	NPC203628
Remote Similarity	0.6498	NPC15384
Remote Similarity	0.6498	NPC244425
Remote Similarity	0.6497	NPC173295
Remote Similarity	0.6492	NPC189116
Remote Similarity	0.6489	NPC29285
Remote Similarity	0.6484	NPC314186
Remote Similarity	0.6474	NPC248117
Remote Similarity	0.6471	NPC26285
Remote Similarity	0.6456	NPC303214
Remote Similarity	0.6455	NPC153694
Remote Similarity	0.6455	NPC113946
Remote Similarity	0.6455	NPC211525
Remote Similarity	0.6453	NPC205946
Remote Similarity	0.6453	NPC45389
Remote Similarity	0.6445	NPC268077
Remote Similarity	0.6445	NPC87714
Remote Similarity	0.6443	NPC469915
Remote Similarity	0.6443	NPC472118
Remote Similarity	0.6441	NPC253476
Remote Similarity	0.644	NPC253667
Remote Similarity	0.644	NPC35510
Remote Similarity	0.644	NPC286871
Remote Similarity	0.6435	NPC471741
Remote Similarity	0.6432	NPC285192
Remote Similarity	0.6425	NPC287358
Remote Similarity	0.6422	NPC471197
Remote Similarity	0.6416	NPC473486
Remote Similarity	0.6416	NPC475316
Remote Similarity	0.6414	NPC6974
Remote Similarity	0.6411	NPC475489
Remote Similarity	0.6409	NPC43477
Remote Similarity	0.6396	NPC264482
Remote Similarity	0.6396	NPC203202
Remote Similarity	0.6394	NPC100863
Remote Similarity	0.6393	NPC471198
Remote Similarity	0.6392	NPC223595
Remote Similarity	0.6392	NPC167724
Remote Similarity	0.6392	NPC224970
Remote Similarity	0.639	NPC473004
Remote Similarity	0.6378	NPC214626
Remote Similarity	0.6378	NPC210415
Remote Similarity	0.6378	NPC298851
Remote Similarity	0.6378	NPC276993
Remote Similarity	0.6378	NPC139085
Remote Similarity	0.6378	NPC177261
Remote Similarity	0.6378	NPC293255
Remote Similarity	0.6378	NPC181138
Remote Similarity	0.6378	NPC21752
Remote Similarity	0.6378	NPC251212
Remote Similarity	0.6374	NPC472241
Remote Similarity	0.6373	NPC471124
Remote Similarity	0.6373	NPC22689
Remote Similarity	0.6373	NPC105055
Remote Similarity	0.6372	NPC470631
Remote Similarity	0.6372	NPC35390
Remote Similarity	0.6372	NPC473781
Remote Similarity	0.6368	NPC329833
Remote Similarity	0.6368	NPC302235
Remote Similarity	0.6359	NPC472242
Remote Similarity	0.6355	NPC207873
Remote Similarity	0.6355	NPC329731
Remote Similarity	0.6355	NPC100573
Remote Similarity	0.6354	NPC199737
Remote Similarity	0.6351	NPC1464
Remote Similarity	0.6349	NPC161827
Remote Similarity	0.6345	NPC13367
Remote Similarity	0.6343	NPC213969
Remote Similarity	0.6343	NPC165726
Remote Similarity	0.634	NPC279527
Remote Similarity	0.634	NPC214960
Remote Similarity	0.6335	NPC471122
Remote Similarity	0.6329	NPC243626
Remote Similarity	0.6328	NPC23908
Remote Similarity	0.6327	NPC355
Remote Similarity	0.6324	NPC316405
Remote Similarity	0.6322	NPC250476
Remote Similarity	0.6321	NPC41216
Remote Similarity	0.6318	NPC159963
Remote Similarity	0.6313	NPC293377
Remote Similarity	0.6313	NPC118099
Remote Similarity	0.6313	NPC79465
Remote Similarity	0.6313	NPC476102
Remote Similarity	0.6313	NPC475598
Remote Similarity	0.6313	NPC474787
Remote Similarity	0.6313	NPC273907
Remote Similarity	0.6313	NPC474811
Remote Similarity	0.6313	NPC84347
Remote Similarity	0.6313	NPC90194
Remote Similarity	0.6313	NPC49577
Remote Similarity	0.6313	NPC9687
Remote Similarity	0.6313	NPC474855
Remote Similarity	0.6313	NPC151706
Remote Similarity	0.6313	NPC76785
Remote Similarity	0.6313	NPC260045
Remote Similarity	0.6313	NPC475318
Remote Similarity	0.631	NPC144691
Remote Similarity	0.6308	NPC478075
Remote Similarity	0.6305	NPC282092
Remote Similarity	0.6302	NPC320064
Remote Similarity	0.6298	NPC472540
Remote Similarity	0.6298	NPC470787
Remote Similarity	0.6298	NPC472539
Remote Similarity	0.6295	NPC122886
Remote Similarity	0.6294	NPC96901
Remote Similarity	0.6293	NPC474059
Remote Similarity	0.6278	NPC148124
Remote Similarity	0.6275	NPC14994
Remote Similarity	0.6273	NPC126556
Remote Similarity	0.6271	NPC231382
Remote Similarity	0.6269	NPC176983
Remote Similarity	0.6269	NPC288305
Remote Similarity	0.6268	NPC302548
Remote Similarity	0.6268	NPC472542
Remote Similarity	0.6268	NPC472541
Remote Similarity	0.6262	NPC246140
Remote Similarity	0.6262	NPC22476
Remote Similarity	0.6262	NPC472287
Remote Similarity	0.6262	NPC472286
Remote Similarity	0.6262	NPC195787
Remote Similarity	0.6257	NPC150323
Remote Similarity	0.6256	NPC471652
Remote Similarity	0.6256	NPC182131
Remote Similarity	0.625	NPC478040
Remote Similarity	0.625	NPC59827
Remote Similarity	0.625	NPC150863
Remote Similarity	0.625	NPC122235
Remote Similarity	0.625	NPC471680
Remote Similarity	0.625	NPC184933
Remote Similarity	0.6244	NPC471648
Remote Similarity	0.6244	NPC295548
Remote Similarity	0.6244	NPC75498
Remote Similarity	0.6239	NPC248903
Remote Similarity	0.6238	NPC218733
Remote Similarity	0.6238	NPC477159
Remote Similarity	0.6238	NPC265642
Remote Similarity	0.6238	NPC132874
Remote Similarity	0.6238	NPC470317
Remote Similarity	0.6238	NPC71124
Remote Similarity	0.6238	NPC138615
Remote Similarity	0.6238	NPC311054
Remote Similarity	0.6238	NPC112752
Remote Similarity	0.6237	NPC139506
Remote Similarity	0.6237	NPC292143
Remote Similarity	0.6233	NPC99724
Remote Similarity	0.6232	NPC165538
Remote Similarity	0.6231	NPC475607
Remote Similarity	0.6231	NPC476441
Remote Similarity	0.6229	NPC65310

Drug Structure

NPD6891 OpenBabel08211710072D 34 36 0 0 1 0 0 0 0 0999 V2000 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 -0.6453 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 5.1962 -3.0000 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 1.5897 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 1.7321 -2.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -0.7498 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 -0.1045 0.9945 0.0000 C 0 0 1 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 3.2839 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5929 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 0.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 0.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 23 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 21 8 1 6 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 23 33 1 0 0 0 0 24 10 1 6 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012723
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.24
ALogP	-2.3185
MLogP	3.77
XLogP	6.817
HDA	5
HBD	1
Rotatable Bonds	17
TPSA	95.08
RO5 Violation	2