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

ID: ALA5094162

Chembl Id: CHEMBL5094162

PubChem CID: 166633106

Max Phase: Preclinical

Molecular Formula: C25H27FN6O3

Molecular Weight: 478.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc(C#N)cc(N4CCOCC4)c3N=C3C2N(C)CCN3C)cc1F

Standard InChI:  InChI=1S/C25H27FN6O3/c1-29-6-7-30(2)24-23(29)28-22-18(12-16(15-27)13-20(22)31-8-10-35-11-9-31)25(33)32(24)17-4-5-21(34-3)19(26)14-17/h4-5,12-14,24H,6-11H2,1-3H3

Standard InChI Key:  JJAVXWBFQNQJGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094162

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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: 478.53

Molecular Weight (Monoisotopic): 478.2129

AlogP: 2.44

#Rotatable Bonds: 3

Polar Surface Area: 84.64

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.67

Np Likeness Score: -1.23

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