NPASS drugs

Drug Information

Drug ID:	NPD7468
Drug Name:
Molecular Formula:	C30H36N2O5S
Canonical SMILES:	COc1ccc(cc1)CCCCCCCCOc1ccc(nc1/C=C/C(=O)[O-])CS(=O)c1cccc(c1)N
Standard InCHI:	InChI=1S/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/p-1/b19-17+
Standard InCHIKey:	IGDCPFCWGRZBEA-HTXNQAPBSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7468

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	302
0.1-0.2	2385
0.2-0.3	9619
0.3-0.4	3264
0.4-0.5	12006
0.5-0.6	2680
0.6-0.7	624
0.7-0.8	10
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	0.7464	NPC470586
Intermediate Similarity	0.735	NPC168486
Intermediate Similarity	0.735	NPC222592
Intermediate Similarity	0.7202	NPC26850
Intermediate Similarity	0.715	NPC312872
Intermediate Similarity	0.7143	NPC118511
Intermediate Similarity	0.7129	NPC475190
Intermediate Similarity	0.7059	NPC118776
Intermediate Similarity	0.7047	NPC26872
Intermediate Similarity	0.7	NPC474688
Remote Similarity	0.699	NPC320394
Remote Similarity	0.6963	NPC18487
Remote Similarity	0.6961	NPC472168
Remote Similarity	0.6923	NPC204385
Remote Similarity	0.6919	NPC177404
Remote Similarity	0.6916	NPC478141
Remote Similarity	0.6916	NPC144452
Remote Similarity	0.6912	NPC283152
Remote Similarity	0.691	NPC24802
Remote Similarity	0.6893	NPC206201
Remote Similarity	0.6881	NPC473239
Remote Similarity	0.6864	NPC287208
Remote Similarity	0.6863	NPC473432
Remote Similarity	0.6861	NPC476287
Remote Similarity	0.6861	NPC39500
Remote Similarity	0.6857	NPC242928
Remote Similarity	0.6857	NPC110741
Remote Similarity	0.684	NPC274640
Remote Similarity	0.6837	NPC72211
Remote Similarity	0.6835	NPC475844
Remote Similarity	0.6828	NPC225279
Remote Similarity	0.6808	NPC230403
Remote Similarity	0.6804	NPC470930
Remote Similarity	0.6802	NPC199667
Remote Similarity	0.68	NPC152768
Remote Similarity	0.68	NPC148183
Remote Similarity	0.6774	NPC19872
Remote Similarity	0.6771	NPC187501
Remote Similarity	0.6761	NPC195268
Remote Similarity	0.6761	NPC133140
Remote Similarity	0.6758	NPC162484
Remote Similarity	0.6758	NPC223427
Remote Similarity	0.6757	NPC473181
Remote Similarity	0.6754	NPC472099
Remote Similarity	0.6749	NPC315893
Remote Similarity	0.6749	NPC313587
Remote Similarity	0.6749	NPC316110
Remote Similarity	0.6744	NPC70259
Remote Similarity	0.6742	NPC4687
Remote Similarity	0.674	NPC184408
Remote Similarity	0.6731	NPC474798
Remote Similarity	0.6728	NPC128823
Remote Similarity	0.6725	NPC280799
Remote Similarity	0.6714	NPC42591
Remote Similarity	0.6713	NPC267928
Remote Similarity	0.6711	NPC208084
Remote Similarity	0.6709	NPC476999
Remote Similarity	0.6699	NPC288943
Remote Similarity	0.6698	NPC43787
Remote Similarity	0.6698	NPC205934
Remote Similarity	0.6697	NPC300156
Remote Similarity	0.6682	NPC194040
Remote Similarity	0.6667	NPC94157
Remote Similarity	0.6667	NPC62069
Remote Similarity	0.6667	NPC124300
Remote Similarity	0.6652	NPC198503
Remote Similarity	0.6652	NPC290689
Remote Similarity	0.6651	NPC66083
Remote Similarity	0.665	NPC314861
Remote Similarity	0.6639	NPC291609
Remote Similarity	0.6638	NPC475253
Remote Similarity	0.6638	NPC21638
Remote Similarity	0.6636	NPC475085
Remote Similarity	0.6636	NPC478049
Remote Similarity	0.6636	NPC291535
Remote Similarity	0.6636	NPC475112
Remote Similarity	0.6636	NPC314948
Remote Similarity	0.6623	NPC169402
Remote Similarity	0.6623	NPC216612
Remote Similarity	0.6622	NPC476106
Remote Similarity	0.6622	NPC87413
Remote Similarity	0.6621	NPC329747
Remote Similarity	0.6618	NPC1527
Remote Similarity	0.6618	NPC44161
Remote Similarity	0.661	NPC473186
Remote Similarity	0.661	NPC477516
Remote Similarity	0.6606	NPC317572
Remote Similarity	0.6603	NPC249662
Remote Similarity	0.6594	NPC473041
Remote Similarity	0.6594	NPC314270
Remote Similarity	0.6593	NPC473180
Remote Similarity	0.6592	NPC321428
Remote Similarity	0.6592	NPC249583
Remote Similarity	0.6591	NPC476044
Remote Similarity	0.6591	NPC267423
Remote Similarity	0.659	NPC108847
Remote Similarity	0.6588	NPC84478
Remote Similarity	0.6584	NPC310618
Remote Similarity	0.6578	NPC219664
Remote Similarity	0.6577	NPC285558
Remote Similarity	0.6577	NPC164374
Remote Similarity	0.6577	NPC137929
Remote Similarity	0.6575	NPC4071
Remote Similarity	0.6575	NPC476582
Remote Similarity	0.6575	NPC476578
Remote Similarity	0.6574	NPC279401
Remote Similarity	0.6574	NPC79293
Remote Similarity	0.6573	NPC74382
Remote Similarity	0.6573	NPC206251
Remote Similarity	0.6568	NPC474701
Remote Similarity	0.6565	NPC473179
Remote Similarity	0.6564	NPC469592
Remote Similarity	0.6564	NPC236668
Remote Similarity	0.6564	NPC471080
Remote Similarity	0.656	NPC243834
Remote Similarity	0.656	NPC70956
Remote Similarity	0.6558	NPC475411
Remote Similarity	0.6555	NPC39370
Remote Similarity	0.6547	NPC45190
Remote Similarity	0.6544	NPC131017
Remote Similarity	0.654	NPC176127
Remote Similarity	0.654	NPC49547
Remote Similarity	0.6538	NPC470018
Remote Similarity	0.6538	NPC84347
Remote Similarity	0.6538	NPC194724
Remote Similarity	0.6537	NPC323969
Remote Similarity	0.6537	NPC132642
Remote Similarity	0.6535	NPC146976
Remote Similarity	0.6535	NPC116238
Remote Similarity	0.6533	NPC469589
Remote Similarity	0.6533	NPC201697
Remote Similarity	0.6533	NPC209769
Remote Similarity	0.6532	NPC476138
Remote Similarity	0.6532	NPC475774
Remote Similarity	0.6532	NPC245816
Remote Similarity	0.6528	NPC280964
Remote Similarity	0.6528	NPC141915
Remote Similarity	0.6528	NPC114335
Remote Similarity	0.6524	NPC51388
Remote Similarity	0.6522	NPC131885
Remote Similarity	0.6522	NPC469594
Remote Similarity	0.6522	NPC96321
Remote Similarity	0.652	NPC26679
Remote Similarity	0.652	NPC203168
Remote Similarity	0.652	NPC264176
Remote Similarity	0.652	NPC472098
Remote Similarity	0.6513	NPC180504
Remote Similarity	0.6513	NPC329631
Remote Similarity	0.6511	NPC74575
Remote Similarity	0.6509	NPC477532
Remote Similarity	0.6507	NPC288349
Remote Similarity	0.6504	NPC165964
Remote Similarity	0.6504	NPC470020
Remote Similarity	0.6504	NPC471304
Remote Similarity	0.6504	NPC269367
Remote Similarity	0.6502	NPC476581
Remote Similarity	0.6502	NPC16452
Remote Similarity	0.6502	NPC36229
Remote Similarity	0.6502	NPC316224
Remote Similarity	0.6498	NPC260434
Remote Similarity	0.6496	NPC179287
Remote Similarity	0.6489	NPC470280
Remote Similarity	0.6489	NPC475910
Remote Similarity	0.6486	NPC66815
Remote Similarity	0.6481	NPC469390
Remote Similarity	0.6476	NPC146418
Remote Similarity	0.6475	NPC472434
Remote Similarity	0.6473	NPC304183
Remote Similarity	0.6471	NPC11017
Remote Similarity	0.6471	NPC329793
Remote Similarity	0.6471	NPC477019
Remote Similarity	0.6468	NPC153467
Remote Similarity	0.6466	NPC174760
Remote Similarity	0.6466	NPC477533
Remote Similarity	0.6466	NPC128115
Remote Similarity	0.6466	NPC472435
Remote Similarity	0.6465	NPC224327
Remote Similarity	0.6463	NPC118228
Remote Similarity	0.6462	NPC470403
Remote Similarity	0.6462	NPC470394
Remote Similarity	0.6462	NPC470404
Remote Similarity	0.646	NPC174758
Remote Similarity	0.6457	NPC469440
Remote Similarity	0.6454	NPC472436
Remote Similarity	0.645	NPC174576
Remote Similarity	0.6449	NPC314573
Remote Similarity	0.6447	NPC310211
Remote Similarity	0.6447	NPC308137
Remote Similarity	0.6447	NPC48353
Remote Similarity	0.6445	NPC478032
Remote Similarity	0.6444	NPC313189
Remote Similarity	0.6444	NPC141053
Remote Similarity	0.6444	NPC193238
Remote Similarity	0.6441	NPC257851
Remote Similarity	0.6441	NPC473185
Remote Similarity	0.6441	NPC98864
Remote Similarity	0.6432	NPC477589
Remote Similarity	0.6432	NPC476995
Remote Similarity	0.6432	NPC477587
Remote Similarity	0.6429	NPC165349

Drug Structure

NPD7468 OpenBabel08211712022D 40 42 0 0 0 0 0 0 0 0999 V2000 -12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 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 -6.9282 -2.0000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 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 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -11.2583 -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 -0.8660 -1.5000 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 -3.5000 0.0000 N 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 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 27 2 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 26 36 1 0 0 0 0 27 38 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 37 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 35 38 2 0 0 0 0 M CHG 1 34 -1 M END $$$$

External Identifiers

TTD	DNC004050
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23675456
ChEBI
CAS Number

Drug Properties

Molecular Weight	535.23
ALogP	-3.6759
MLogP	3.88
XLogP	6.211
HDA	5
HBD	1
Rotatable Bonds	19
TPSA	133.78
RO5 Violation	2