ID: ALA4104380

Max Phase: Preclinical

Molecular Formula: C20H24N4O3

Molecular Weight: 368.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)NC(C)(C)C)ncn1-2

Standard InChI:  InChI=1S/C20H24N4O3/c1-20(2,3)22-18(25)16-17-15-6-5-9-23(15)19(26)13-10-12(27-4)7-8-14(13)24(17)11-21-16/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,22,25)/t15-/m0/s1

Standard InChI Key:  PNQWEUFKWLJLQG-HNNXBMFYSA-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: 368.44

Molecular Weight (Monoisotopic): 368.1848

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.42

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -0.62

References

1. Jahan R, Stephen MR, Forkuo GS, Kodali R, Guthrie ML, Nieman AN, Yuan NY, Zahn NM, Poe MM, Li G, Yu OB, Yocum GT, Emala CW, Stafford DC, Cook JM, Arnold LA..  (2017)  Optimization of substituted imidazobenzodiazepines as novel asthma treatments.,  126  [PMID:27915170] [10.1016/j.ejmech.2016.11.045]

Source

Source(1):

• Scientific Literature