ID: ALA2430149

Max Phase: Preclinical

Molecular Formula: C18H27N5O2

Molecular Weight: 345.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m1/s1

Standard InChI Key:  BGQWILAWEWZMTG-CZUORRHYSA-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: 8

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: 9.08

CX LogP: 1.49

CX LogD: -0.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.21

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