ID: ALA49737

Max Phase: Preclinical

Molecular Formula: C10H12N4O

Molecular Weight: 204.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc2c1ncn2C/C=C\CO

Standard InChI:  InChI=1S/C10H12N4O/c11-10-9-8(3-4-12-10)14(7-13-9)5-1-2-6-15/h1-4,7,15H,5-6H2,(H2,11,12)/b2-1-

Standard InChI Key:  UPOPWDPXTWJIEQ-UPHRSURJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 204.23

Molecular Weight (Monoisotopic): 204.1011

AlogP: 0.56

#Rotatable Bonds: 3

Polar Surface Area: 76.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.47

CX LogP: -0.13

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: 0.24

References

1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT..  (1988)  Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase.,  31  (9): [PMID:3411600] [10.1021/jm00117a011]

Source

Source(1):

• Scientific Literature