NPASS drugs

Drug Information

Drug ID:	NPD5512
Drug Name:	Veliflapon
Molecular Formula:	C23H23NO3
Canonical SMILES:	OC(=O)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCC1
Standard InCHI:	InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
Standard InCHIKey:	ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5512

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	249
0.1-0.2	1157
0.2-0.3	4391
0.3-0.4	8155
0.4-0.5	6078
0.5-0.6	9108
0.6-0.7	1420
0.7-0.8	329
0.8-0.85	3
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	0.8077	NPC312872
Intermediate Similarity	0.8068	NPC26850
Intermediate Similarity	0.801	NPC230403
Intermediate Similarity	0.7989	NPC283152
Intermediate Similarity	0.7979	NPC194040
Intermediate Similarity	0.7968	NPC320394
Intermediate Similarity	0.7957	NPC206201
Intermediate Similarity	0.7898	NPC26872
Intermediate Similarity	0.7889	NPC118511
Intermediate Similarity	0.7884	NPC204385
Intermediate Similarity	0.7824	NPC475190
Intermediate Similarity	0.7822	NPC87413
Intermediate Similarity	0.7817	NPC470586
Intermediate Similarity	0.7783	NPC472098
Intermediate Similarity	0.7783	NPC474688
Intermediate Similarity	0.7767	NPC473041
Intermediate Similarity	0.7767	NPC184408
Intermediate Similarity	0.7742	NPC475844
Intermediate Similarity	0.7742	NPC288943
Intermediate Similarity	0.7711	NPC4687
Intermediate Similarity	0.7711	NPC193238
Intermediate Similarity	0.7703	NPC144452
Intermediate Similarity	0.7696	NPC264176
Intermediate Similarity	0.7689	NPC274640
Intermediate Similarity	0.7673	NPC470931
Intermediate Similarity	0.7673	NPC470280
Intermediate Similarity	0.7659	NPC39500
Intermediate Similarity	0.7656	NPC66083
Intermediate Similarity	0.765	NPC317572
Intermediate Similarity	0.7647	NPC84347
Intermediate Similarity	0.7644	NPC42591
Intermediate Similarity	0.7626	NPC280714
Intermediate Similarity	0.7624	NPC321428
Intermediate Similarity	0.7608	NPC225279
Intermediate Similarity	0.76	NPC475112
Intermediate Similarity	0.76	NPC475085
Intermediate Similarity	0.76	NPC291535
Intermediate Similarity	0.7596	NPC96321
Intermediate Similarity	0.7594	NPC303225
Intermediate Similarity	0.7592	NPC62069
Intermediate Similarity	0.7586	NPC39679
Intermediate Similarity	0.7582	NPC322644
Intermediate Similarity	0.7576	NPC72211
Intermediate Similarity	0.7574	NPC476106
Intermediate Similarity	0.7574	NPC300156
Intermediate Similarity	0.7571	NPC280799
Intermediate Similarity	0.7571	NPC198503
Intermediate Similarity	0.7562	NPC223427
Intermediate Similarity	0.7561	NPC187501
Intermediate Similarity	0.7551	NPC79293
Intermediate Similarity	0.7551	NPC279401
Intermediate Similarity	0.7546	NPC473105
Intermediate Similarity	0.7541	NPC177404
Intermediate Similarity	0.7538	NPC128823
Intermediate Similarity	0.7537	NPC249583
Intermediate Similarity	0.7535	NPC474701
Intermediate Similarity	0.7525	NPC243834
Intermediate Similarity	0.7525	NPC70956
Intermediate Similarity	0.7524	NPC472099
Intermediate Similarity	0.7524	NPC150239
Intermediate Similarity	0.7524	NPC174760
Intermediate Similarity	0.7512	NPC269367
Intermediate Similarity	0.7512	NPC471304
Intermediate Similarity	0.7512	NPC470020
Intermediate Similarity	0.75	NPC152768
Intermediate Similarity	0.75	NPC330009
Intermediate Similarity	0.75	NPC474192
Intermediate Similarity	0.75	NPC51388
Intermediate Similarity	0.75	NPC74969
Intermediate Similarity	0.75	NPC148183
Intermediate Similarity	0.75	NPC475720
Intermediate Similarity	0.75	NPC11017
Intermediate Similarity	0.7488	NPC60621
Intermediate Similarity	0.7487	NPC144381
Intermediate Similarity	0.7476	NPC208084
Intermediate Similarity	0.7475	NPC70259
Intermediate Similarity	0.7465	NPC179287
Intermediate Similarity	0.7465	NPC473449
Intermediate Similarity	0.7465	NPC21638
Intermediate Similarity	0.7465	NPC97746
Intermediate Similarity	0.7464	NPC169402
Intermediate Similarity	0.7463	NPC476044
Intermediate Similarity	0.7463	NPC469589
Intermediate Similarity	0.7452	NPC116238
Intermediate Similarity	0.7452	NPC118228
Intermediate Similarity	0.7438	NPC470930
Intermediate Similarity	0.7438	NPC118832
Intermediate Similarity	0.7438	NPC274291
Intermediate Similarity	0.7438	NPC165349
Intermediate Similarity	0.7438	NPC264166
Intermediate Similarity	0.7438	NPC329708
Intermediate Similarity	0.7438	NPC47059
Intermediate Similarity	0.7436	NPC242928
Intermediate Similarity	0.7435	NPC478032
Intermediate Similarity	0.7429	NPC303658
Intermediate Similarity	0.7429	NPC247803
Intermediate Similarity	0.7429	NPC174576
Intermediate Similarity	0.7424	NPC205934
Intermediate Similarity	0.7424	NPC43787
Intermediate Similarity	0.7415	NPC475910
Intermediate Similarity	0.7411	NPC114335
Intermediate Similarity	0.7411	NPC280964
Intermediate Similarity	0.7411	NPC141915
Intermediate Similarity	0.7404	NPC476287
Intermediate Similarity	0.7402	NPC45190
Intermediate Similarity	0.7402	NPC472111
Intermediate Similarity	0.7396	NPC474798
Intermediate Similarity	0.7393	NPC298436
Intermediate Similarity	0.7389	NPC475774
Intermediate Similarity	0.7389	NPC162484
Intermediate Similarity	0.7385	NPC329631
Intermediate Similarity	0.7382	NPC472168
Intermediate Similarity	0.738	NPC44161
Intermediate Similarity	0.7379	NPC209769
Intermediate Similarity	0.7376	NPC267423
Intermediate Similarity	0.7373	NPC260434
Intermediate Similarity	0.7368	NPC16066
Intermediate Similarity	0.736	NPC469390
Intermediate Similarity	0.7356	NPC310211
Intermediate Similarity	0.7356	NPC308137
Intermediate Similarity	0.7353	NPC164374
Intermediate Similarity	0.7353	NPC137929
Intermediate Similarity	0.7347	NPC110741
Intermediate Similarity	0.7346	NPC131885
Intermediate Similarity	0.7345	NPC165964
Intermediate Similarity	0.7343	NPC219664
Intermediate Similarity	0.7337	NPC276517
Intermediate Similarity	0.7336	NPC205372
Intermediate Similarity	0.7333	NPC3207
Intermediate Similarity	0.7333	NPC469928
Intermediate Similarity	0.733	NPC211997
Intermediate Similarity	0.7327	NPC234197
Intermediate Similarity	0.7327	NPC329747
Intermediate Similarity	0.7321	NPC469592
Intermediate Similarity	0.7321	NPC471080
Intermediate Similarity	0.7313	NPC306376
Intermediate Similarity	0.7309	NPC124300
Intermediate Similarity	0.7308	NPC146418
Intermediate Similarity	0.7306	NPC118776
Intermediate Similarity	0.7299	NPC312645
Intermediate Similarity	0.7299	NPC305984
Intermediate Similarity	0.7297	NPC475816
Intermediate Similarity	0.729	NPC216612
Intermediate Similarity	0.7285	NPC184680
Intermediate Similarity	0.7285	NPC6786
Intermediate Similarity	0.7282	NPC315545
Intermediate Similarity	0.7282	NPC314297
Intermediate Similarity	0.7277	NPC469439
Intermediate Similarity	0.7277	NPC323969
Intermediate Similarity	0.7277	NPC291609
Intermediate Similarity	0.7277	NPC134586
Intermediate Similarity	0.7277	NPC128115
Intermediate Similarity	0.7273	NPC203168
Intermediate Similarity	0.7273	NPC48353
Intermediate Similarity	0.7269	NPC24370
Intermediate Similarity	0.7269	NPC319232
Intermediate Similarity	0.7269	NPC470018
Intermediate Similarity	0.7264	NPC267928
Intermediate Similarity	0.726	NPC49547
Intermediate Similarity	0.726	NPC199667
Intermediate Similarity	0.7256	NPC314633
Intermediate Similarity	0.7255	NPC66815
Intermediate Similarity	0.7253	NPC284348
Intermediate Similarity	0.7252	NPC470785
Intermediate Similarity	0.7245	NPC61350
Intermediate Similarity	0.7238	NPC236668
Intermediate Similarity	0.7236	NPC133140
Intermediate Similarity	0.7236	NPC195268
Intermediate Similarity	0.7235	NPC124920
Intermediate Similarity	0.7235	NPC118559
Intermediate Similarity	0.7235	NPC74575
Intermediate Similarity	0.7235	NPC34580
Intermediate Similarity	0.7235	NPC304307
Intermediate Similarity	0.7233	NPC313796
Intermediate Similarity	0.7233	NPC314855
Intermediate Similarity	0.7233	NPC315638
Intermediate Similarity	0.7233	NPC313345
Intermediate Similarity	0.7233	NPC304183
Intermediate Similarity	0.7231	NPC84478
Intermediate Similarity	0.723	NPC473179
Intermediate Similarity	0.722	NPC476098
Intermediate Similarity	0.7217	NPC293151
Intermediate Similarity	0.7215	NPC476999
Intermediate Similarity	0.7212	NPC473181
Intermediate Similarity	0.7212	NPC310618
Intermediate Similarity	0.7207	NPC476995
Intermediate Similarity	0.7204	NPC146976
Intermediate Similarity	0.7202	NPC100547
Intermediate Similarity	0.7202	NPC311906
Intermediate Similarity	0.7202	NPC194740
Intermediate Similarity	0.7198	NPC283117
Intermediate Similarity	0.7198	NPC53344
Intermediate Similarity	0.7198	NPC193777
Intermediate Similarity	0.7192	NPC241024
Intermediate Similarity	0.7192	NPC18487
Intermediate Similarity	0.7191	NPC60553
Intermediate Similarity	0.719	NPC38237
Intermediate Similarity	0.7189	NPC116573
Intermediate Similarity	0.7184	NPC285558
Intermediate Similarity	0.7183	NPC46561

Drug Structure

NPD5512 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -7.1449 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 2.1636 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 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 -6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 2.9067 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -2.5981 1.5000 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 -5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 21 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 1 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000104
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123723
ChEBI
CAS Number

Drug Properties

Molecular Weight	361.17
ALogP	-0.8979
MLogP	3.55
XLogP	6.641
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	59.42
RO5 Violation	1