ID: ALA2430144

Max Phase: Preclinical

Molecular Formula: C17H25N5O2

Molecular Weight: 331.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1

Standard InChI Key:  FVCUZJIKIIWHJD-OAHLLOKOSA-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: 331.42

Molecular Weight (Monoisotopic): 331.2008

AlogP: 1.32

#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: 9.41

CX LogP: 1.07

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.26

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