NPASS drugs

Drug Information

Drug ID:	NPD7563
Drug Name:
Molecular Formula:	C31H33F3N4O5S
Canonical SMILES:	CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)N=C(OC(C)(C)C)O)c1ccccc1C(F)(F)F
Standard InCHI:	InChI=1S/C31H33F3N4O5S/c1-5-6-15-27-35-38(25-13-9-8-12-24(25)31(32,33)34)29(40)37(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)44(41,42)36-28(39)43-30(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,36,39)
Standard InCHIKey:	IVFMKMCSJZZCKV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7563

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	274
0.1-0.2	2011
0.2-0.3	13169
0.3-0.4	11324
0.4-0.5	3462
0.5-0.6	645
0.6-0.7	5
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	0.631	NPC316910
Remote Similarity	0.6182	NPC288232
Remote Similarity	0.608	NPC32858
Remote Similarity	0.608	NPC194857
Remote Similarity	0.6	NPC328590
Remote Similarity	0.5967	NPC469560
Remote Similarity	0.5917	NPC192209
Remote Similarity	0.5868	NPC187036
Remote Similarity	0.5851	NPC109787
Remote Similarity	0.5842	NPC117032
Remote Similarity	0.5824	NPC313449
Remote Similarity	0.5803	NPC104345
Remote Similarity	0.5801	NPC300299
Remote Similarity	0.5789	NPC66936
Remote Similarity	0.5787	NPC9856
Remote Similarity	0.5774	NPC296163
Remote Similarity	0.5769	NPC471123
Remote Similarity	0.5767	NPC321617
Remote Similarity	0.5763	NPC476950
Remote Similarity	0.5744	NPC68650
Remote Similarity	0.5728	NPC307396
Remote Similarity	0.5714	NPC254798
Remote Similarity	0.5714	NPC212799
Remote Similarity	0.5706	NPC252794
Remote Similarity	0.57	NPC355
Remote Similarity	0.5692	NPC276085
Remote Similarity	0.5683	NPC267508
Remote Similarity	0.5674	NPC145754
Remote Similarity	0.5672	NPC242269
Remote Similarity	0.5668	NPC478040
Remote Similarity	0.5668	NPC295548
Remote Similarity	0.5667	NPC276430
Remote Similarity	0.5659	NPC313352
Remote Similarity	0.5659	NPC184437
Remote Similarity	0.5645	NPC22082
Remote Similarity	0.5645	NPC186284
Remote Similarity	0.5641	NPC222029
Remote Similarity	0.564	NPC31651
Remote Similarity	0.5635	NPC476231
Remote Similarity	0.5625	NPC283130
Remote Similarity	0.5625	NPC328683
Remote Similarity	0.5622	NPC85482
Remote Similarity	0.5622	NPC83214
Remote Similarity	0.5619	NPC471196
Remote Similarity	0.5619	NPC471195
Remote Similarity	0.5616	NPC225400
Remote Similarity	0.5612	NPC471122
Remote Similarity	0.5607	NPC264580

Drug Structure

NPD7563 OpenBabel08211712022D 45 48 0 0 0 0 0 0 0 0999 V2000 7.8039 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -3.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -3.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -2.9250 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 6.3176 1.3849 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 2.5981 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 1.7321 -1.0000 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 7.6801 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -2.1160 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 6.1097 0.4067 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 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2679 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -0.4170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 -0.8237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -1.5160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.3364 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 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 -1.6637 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 -1.0000 1.7321 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 -3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 26 44 1 0 0 0 0 27 35 2 0 0 0 0 27 37 1 0 0 0 0 28 36 2 3 0 0 0 28 39 1 0 0 0 0 28 43 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 29 40 2 0 0 0 0 30 43 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 35 38 1 0 0 0 0 36 44 1 0 0 0 0 39 45 1 0 0 0 0 41 44 2 0 0 0 0 42 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012620
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9830680
ChEBI
CAS Number

Drug Properties

Molecular Weight	630.21
ALogP	0.4582
MLogP	3.44
XLogP	10.44
HDA	9
HBD	1
Rotatable Bonds	20
TPSA	120.25
RO5 Violation	2