(4S)-4-benzyl-2-(3,4-dimethoxyphenyl)-3,4-dihydro-5H-pyrido[1'.2':1,2]imidazo [4,5-d][1,3]diazepin-5-one

ID: ALA3408420

Chembl Id: CHEMBL3408420

PubChem CID: 118730844

Max Phase: Preclinical

Molecular Formula: C25H22N4O3

Molecular Weight: 426.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc1OC

Standard InChI:  InChI=1S/C25H22N4O3/c1-31-19-12-11-17(15-20(19)32-2)24-26-18(14-16-8-4-3-5-9-16)23(30)22-25(28-24)27-21-10-6-7-13-29(21)22/h3-13,15,18H,14H2,1-2H3,(H,26,28)/t18-/m0/s1

Standard InChI Key:  MXBFRKBFPMDGTP-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3408420

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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

Calculated Properties

Molecular Weight: 426.48

Molecular Weight (Monoisotopic): 426.1692

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 77.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: 5.84

CX LogP: 3.69

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.48

References

1. Arama DP, Soualmia F, Lisowski V, Longevial JF, Bosc E, Maillard LT, Martinez J, Masurier N, El Amri C..  (2015)  Pyrido-imidazodiazepinones as a new class of reversible inhibitors of human kallikrein 7.,  93  [PMID:25682203] [10.1016/j.ejmech.2015.02.008]

Source

Source(1):

• Scientific Literature