NPASS drugs

Drug Information

Drug ID:	NPD3486
Drug Name:
Molecular Formula:	C19H22N4O2
Canonical SMILES:	CN1C[C@H](CN2CC(=NC2=O)O)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:	"InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,11,14,16,20H,5-6,8-10H2,1H3,(H,21,24,25)/t11-,14-,16-/m1/s1"
Standard InCHIKey:	VXIHQTMCLKWCBN-DJSGYFEHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3486

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	122887
0.1-0.2	85719
0.2-0.3	2950
0.3-0.4	105
0.4-0.5	62
0.5-0.6	7
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	0.6667	NPC56765
Remote Similarity	0.6667	NPC175190
Remote Similarity	0.6667	NPC506981
Remote Similarity	0.6667	NPC602380
Remote Similarity	0.6301	NPC586903
Remote Similarity	0.6301	NPC603365
Remote Similarity	0.5467	NPC539861
Remote Similarity	0.5263	NPC95783
Remote Similarity	0.5263	NPC525353
Remote Similarity	0.5253	NPC527902
Remote Similarity	0.525	NPC511833
Remote Similarity	0.525	NPC548014
Remote Similarity	0.525	NPC554001

Drug Structure

NPD3486 OpenBabel08211703112D 27 31 0 0 1 0 0 0 0 0999 V2000 2.4361 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7912 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.0007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5761 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 0.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 1.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.3600 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 -2.4578 0.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 1.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -0.6507 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 13 1 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 9 1 1 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 5 1 1 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 6 1 6 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	125720
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.17
ALogP	-1.8655
MLogP	2.89
XLogP	1.427
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	71.93
RO5 Violation	0