NPASS drugs

Drug Information

Drug ID:	NPD2960
Drug Name:
Molecular Formula:	C18H21N5
Canonical SMILES:	CN1C[C@H](Cn2cncn2)CC2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:	"InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1"
Standard InCHIKey:	AIBHLZVVPXCTKY-XURPUJGUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2960

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	171488
0.1-0.2	38612
0.2-0.3	1499
0.3-0.4	100
0.4-0.5	29
0.5-0.6	3
0.6-0.7	6
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6866	NPC56765
Remote Similarity	0.6866	NPC175190
Remote Similarity	0.6866	NPC506981
Remote Similarity	0.6866	NPC602380
Remote Similarity	0.6479	NPC586903
Remote Similarity	0.6479	NPC603365
Remote Similarity	0.5833	NPC539861
Remote Similarity	0.5616	NPC95783
Remote Similarity	0.5616	NPC525353

Drug Structure

NPD2960 OpenBabel08211702562D 24 28 0 0 1 0 0 0 0 0999 V2000 2.4234 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 0.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7661 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.0007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5470 -0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 0.9023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7661 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 0.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 1.3529 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 7.2355 -0.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 21 2 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 9 1 1 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 6 1 6 0 0 0 17 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008462
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3064755
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.18
ALogP	-0.8063
MLogP	2.89
XLogP	1.999
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	49.74
RO5 Violation	0