(S)-11-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-(6-methylpyridin-3-yl)-10-oxo-2,3,4,10,11,11a-hexahydro-1H-benzo[e]pyrazino[2,3-b][1,4]diazepine-8-carbonitrile

ID: ALA5080706

Chembl Id: CHEMBL5080706

PubChem CID: 166629981

Max Phase: Preclinical

Molecular Formula: C27H25FN6O2

Molecular Weight: 484.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc(C#N)cc(-c4ccc(C)nc4)c3N=C3[C@H]2N(C)CCN3C)cc1F

Standard InChI:  InChI=1S/C27H25FN6O2/c1-16-5-6-18(15-30-16)20-11-17(14-29)12-21-24(20)31-25-26(33(3)10-9-32(25)2)34(27(21)35)19-7-8-23(36-4)22(28)13-19/h5-8,11-13,15,26H,9-10H2,1-4H3/t26-/m0/s1

Standard InChI Key:  DPIYMIGOWULJPP-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA5080706

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.54

Molecular Weight (Monoisotopic): 484.2023

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 85.06

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -1.08

References

1. Ryan MC, Kim E, Cao X, Reichard W, Ogorek TJ, Das P, Jonsson CB, Baudry J, Chung D, Golden JE..  (2022)  Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones.,  13  (4.0): [PMID:35450382] [10.1021/acsmedchemlett.1c00539]

Source

Source(1):

• Scientific Literature