ID: ALA2430148

Max Phase: Preclinical

Molecular Formula: C18H27N5O2

Molecular Weight: 345.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1

Standard InChI:  InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1

Standard InChI Key:  ZLWWYKPNQBCOKF-INIZCTEOSA-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: 345.45

Molecular Weight (Monoisotopic): 345.2165

AlogP: 1.71

#Rotatable Bonds: 9

Polar Surface Area: 122.30

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.48

CX LogP: 1.13

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.22

References

1. Jing Q, Li H, Chreifi G, Roman LJ, Martásek P, Poulos TL, Silverman RB..  (2013)  Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.,  23  (20): [PMID:23993333] [10.1016/j.bmcl.2013.08.034]

Source

Source(1):

• Scientific Literature