NPASS drugs

Drug Information

Drug ID:	NPD3910
Drug Name:
Molecular Formula:	C20H21N3O5S2
Canonical SMILES:	Cc1cc(C)c(c(c1)C(=O)C)N=C(c1sccc1S(=O)(=O)Nc1onc(c1C)C)O
Standard InCHI:	InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
Standard InCHIKey:	IAYNHDZSSDUYHY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3910

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	296
0.1-0.2	2620
0.2-0.3	10096
0.3-0.4	9050
0.4-0.5	7816
0.5-0.6	1009
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6243	NPC130655
Remote Similarity	0.6231	NPC264400
Remote Similarity	0.6083	NPC238242
Remote Similarity	0.5991	NPC110182
Remote Similarity	0.5983	NPC322064
Remote Similarity	0.5975	NPC269270
Remote Similarity	0.5974	NPC303951
Remote Similarity	0.5966	NPC207866
Remote Similarity	0.5953	NPC249662
Remote Similarity	0.5949	NPC14686
Remote Similarity	0.5948	NPC23294
Remote Similarity	0.5921	NPC134848
Remote Similarity	0.5897	NPC471741
Remote Similarity	0.5894	NPC473187
Remote Similarity	0.5891	NPC300596
Remote Similarity	0.5891	NPC237649
Remote Similarity	0.5887	NPC39679
Remote Similarity	0.5879	NPC478040
Remote Similarity	0.5837	NPC477516
Remote Similarity	0.5833	NPC478141
Remote Similarity	0.5833	NPC67659
Remote Similarity	0.5833	NPC98864
Remote Similarity	0.5819	NPC86834
Remote Similarity	0.5819	NPC210828
Remote Similarity	0.5817	NPC103250
Remote Similarity	0.5816	NPC276657
Remote Similarity	0.5812	NPC9894
Remote Similarity	0.5812	NPC87413
Remote Similarity	0.5803	NPC315061
Remote Similarity	0.5801	NPC175602
Remote Similarity	0.5794	NPC61038
Remote Similarity	0.5792	NPC206186
Remote Similarity	0.5788	NPC315411
Remote Similarity	0.5772	NPC475196
Remote Similarity	0.5772	NPC132329
Remote Similarity	0.5769	NPC309845
Remote Similarity	0.5768	NPC220851
Remote Similarity	0.5766	NPC221873
Remote Similarity	0.575	NPC150239
Remote Similarity	0.5743	NPC472242
Remote Similarity	0.5741	NPC475607
Remote Similarity	0.5735	NPC189116
Remote Similarity	0.5727	NPC470021
Remote Similarity	0.572	NPC12344
Remote Similarity	0.5714	NPC474081
Remote Similarity	0.5714	NPC3207
Remote Similarity	0.5714	NPC259678
Remote Similarity	0.5708	NPC283117
Remote Similarity	0.5702	NPC16352
Remote Similarity	0.5702	NPC248782
Remote Similarity	0.5696	NPC471944
Remote Similarity	0.5694	NPC475594
Remote Similarity	0.569	NPC293151
Remote Similarity	0.569	NPC27041
Remote Similarity	0.5688	NPC474041
Remote Similarity	0.5688	NPC475761
Remote Similarity	0.5685	NPC174760
Remote Similarity	0.5682	NPC243058
Remote Similarity	0.5678	NPC181527
Remote Similarity	0.5676	NPC150308
Remote Similarity	0.567	NPC477432
Remote Similarity	0.5668	NPC119006
Remote Similarity	0.5667	NPC247803
Remote Similarity	0.5663	NPC475635
Remote Similarity	0.5658	NPC78767
Remote Similarity	0.5658	NPC473814
Remote Similarity	0.5656	NPC203635
Remote Similarity	0.565	NPC472243
Remote Similarity	0.5647	NPC75498
Remote Similarity	0.5647	NPC138562
Remote Similarity	0.5641	NPC4687
Remote Similarity	0.5641	NPC183777
Remote Similarity	0.5641	NPC249583
Remote Similarity	0.5639	NPC93390
Remote Similarity	0.5636	NPC28368
Remote Similarity	0.5633	NPC153467
Remote Similarity	0.5628	NPC159722
Remote Similarity	0.5628	NPC471943
Remote Similarity	0.5625	NPC255909
Remote Similarity	0.5622	NPC316202
Remote Similarity	0.5622	NPC472259
Remote Similarity	0.562	NPC323969
Remote Similarity	0.5616	NPC470822
Remote Similarity	0.5612	NPC294375
Remote Similarity	0.5607	NPC237740
Remote Similarity	0.5607	NPC118228
Remote Similarity	0.5605	NPC90415
Remote Similarity	0.5602	NPC6982
Remote Similarity	0.5602	NPC264285

Drug Structure

NPD3910 OpenBabel08211704332D 32 34 0 0 0 0 0 0 0 0999 V2000 5.7722 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -0.9865 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 2.9190 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 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 1.9680 0.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -2.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -1.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 S 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 3 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 2 0 0 0 0 27 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010931
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9911482
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.09
ALogP	1.53
MLogP	2.56
XLogP	3.905
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	158.48
RO5 Violation	0