NPASS drugs

Drug Information

Drug ID:	NPD7005
Drug Name:
Molecular Formula:	C28H29ClN4S
Canonical SMILES:	CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=NC(c1n2c(C)nn1)C)c1ccccc1Cl)C
Standard InCHI:	InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
Standard InCHIKey:	RMSWMRJVUJSDGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7005

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	1020
0.1-0.2	11313
0.2-0.3	13355
0.3-0.4	3161
0.4-0.5	1772
0.5-0.6	264
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	0.6488	NPC471609
Remote Similarity	0.6239	NPC469308
Remote Similarity	0.6142	NPC161108
Remote Similarity	0.6039	NPC317054
Remote Similarity	0.602	NPC114209
Remote Similarity	0.5962	NPC49051
Remote Similarity	0.5949	NPC315822
Remote Similarity	0.5946	NPC75999
Remote Similarity	0.5849	NPC164228
Remote Similarity	0.5825	NPC32002
Remote Similarity	0.5825	NPC315348
Remote Similarity	0.5806	NPC273714
Remote Similarity	0.5784	NPC477591
Remote Similarity	0.5735	NPC316910
Remote Similarity	0.5727	NPC314058
Remote Similarity	0.5727	NPC316018
Remote Similarity	0.5721	NPC40070
Remote Similarity	0.5721	NPC148592
Remote Similarity	0.5714	NPC476297
Remote Similarity	0.5701	NPC314919
Remote Similarity	0.568	NPC229173
Remote Similarity	0.5678	NPC204141
Remote Similarity	0.5674	NPC47596
Remote Similarity	0.5656	NPC315617
Remote Similarity	0.5656	NPC316359
Remote Similarity	0.5637	NPC476219
Remote Similarity	0.5622	NPC39092
Remote Similarity	0.5606	NPC476454

Drug Structure

NPD7005 OpenBabel08211711352D 34 38 0 0 1 0 0 0 0 0999 V2000 -8.5081 3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2401 3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -3.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -3.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 -2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5081 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3741 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3741 3.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -1.4842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1861 1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5081 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -1.3077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -2.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 0.9811 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 -1.6065 0.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 0.7873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 0 0 0 0 19 31 2 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008572
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119175
ChEBI
CAS Number

Drug Properties

Molecular Weight	488.18
ALogP	2.3947
MLogP	3.88
XLogP	10.786
HDA	4
HBD	0
Rotatable Bonds	11
TPSA	70.79
RO5 Violation	1