NPASS drugs

Drug Information

Drug ID:	NPD1353
Drug Name:	AL-0671
Molecular Formula:	C14H18N6
Canonical SMILES:	N#CN=C(Nc1ccc(=N)[nH]c1)N[C@@H]1CC2CC1CC2
Standard InCHI:	InChI=1S/C14H18N6/c15-8-18-14(19-11-3-4-13(16)17-7-11)20-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6H2,(H2,16,17)(H2,18,19,20)/t9?,10?,12-/m1/s1
Standard InCHIKey:	IGOWUPPVYHMIRR-RTYFJBAXSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1353

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	315
0.1-0.2	20493
0.2-0.3	8224
0.3-0.4	1710
0.4-0.5	135
0.5-0.6	12
0.6-0.7	1
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	0.602	NPC471867
Remote Similarity	0.5823	NPC230087
Remote Similarity	0.5802	NPC39250
Remote Similarity	0.567	NPC57599
Remote Similarity	0.5657	NPC471868

Drug Structure

NPD1353 OpenBabel08211700192D 24 26 0 0 1 0 0 0 0 0999 V2000 -5.2818 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -3.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5271 -1.7426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7545 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -1.3069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7545 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -4.7918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.0000 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 -2.2635 -3.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -1.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -3.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -1.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 15 3 0 0 0 0 8 18 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 1 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 3 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007527
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	270.16
ALogP	-0.7835
MLogP	2.34
XLogP	2.289
HDA	6
HBD	4
Rotatable Bonds	4
TPSA	96.09
RO5 Violation	0