(S)-6-Benzyl-8-o-tolyl-6,7-dihydro-4a,7,9,10-tetraaza-benzo[a]azulen-5-one

ID: ALA3125572

Chembl Id: CHEMBL3125572

PubChem CID: 57381618

Max Phase: Preclinical

Molecular Formula: C24H20N4O

Molecular Weight: 380.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C1=Nc2nc3ccccn3c2C(=O)[C@H](Cc2ccccc2)N1

Standard InChI:  InChI=1S/C24H20N4O/c1-16-9-5-6-12-18(16)23-25-19(15-17-10-3-2-4-11-17)22(29)21-24(27-23)26-20-13-7-8-14-28(20)21/h2-14,19H,15H2,1H3,(H,25,27)/t19-/m0/s1

Standard InChI Key:  PFXYQMQHDPKUMP-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3125572

   (13S)-13-benzyl-11-(2-methylphenyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

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: 380.45

Molecular Weight (Monoisotopic): 380.1637

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 58.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: 6.33

CX LogP: 4.52

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.61

References

1. Gallud A, Vaillant O, Maillard LT, Arama DP, Dubois J, Maynadier M, Lisowski V, Garcia M, Martinez J, Masurier N..  (2014)  Imidazopyridine-fused [1,3]-diazepinones: synthesis and antiproliferative activity.,  75  [PMID:24561668] [10.1016/j.ejmech.2014.01.044]

2. 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