methyl 2-(2-(4-fluorophenyl)-8-methyl-4H-benzo[b]imidazo[1,2-d][1,4]oxazin-4-yl)acetate

ID: ALA1774935

Chembl Id: CHEMBL1774935

PubChem CID: 11595514

Max Phase: Preclinical

Molecular Formula: C20H17FN2O3

Molecular Weight: 352.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CC1Oc2ccc(C)cc2-n2cc(-c3ccc(F)cc3)nc21

Standard InChI:  InChI=1S/C20H17FN2O3/c1-12-3-8-17-16(9-12)23-11-15(13-4-6-14(21)7-5-13)22-20(23)18(26-17)10-19(24)25-2/h3-9,11,18H,10H2,1-2H3

Standard InChI Key:  MDXXKJWXXYDLJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1774935

   methyl 2-[2-(4-fluorophenyl)-8-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-4-yl]acetate

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: 352.37

Molecular Weight (Monoisotopic): 352.1223

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.90

References

1. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays