ID: ALA2414433

Max Phase: Preclinical

Molecular Formula: C25H29N3O2

Molecular Weight: 403.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N)nc(COc2ccccc2-c2ccccc2OCC2CCNCC2)c1

Standard InChI:  InChI=1S/C25H29N3O2/c1-18-14-20(28-25(26)15-18)17-30-24-9-5-3-7-22(24)21-6-2-4-8-23(21)29-16-19-10-12-27-13-11-19/h2-9,14-15,19,27H,10-13,16-17H2,1H3,(H2,26,28)

Standard InChI Key:  QEIUTDRDWHQLTJ-UHFFFAOYSA-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: 403.53

Molecular Weight (Monoisotopic): 403.2260

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: 4.28

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.47

References

1. Jing Q, Li H, Fang J, Roman LJ, Martásek P, Poulos TL, Silverman RB..  (2013)  In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.,  21  (17): [PMID:23867386] [10.1016/j.bmc.2013.06.014]

Source

Source(1):

• Scientific Literature