1-(2-(3,4-dimethoxyphenylamino)allyl)-3-(4-ethylbenzoyl)quinolin-4(1H)-one

ID: ALA1774939

Chembl Id: CHEMBL1774939

Max Phase: Preclinical

Molecular Formula: C29H28N2O4

Molecular Weight: 468.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(Cn1cc(C(=O)c2ccc(CC)cc2)c(=O)c2ccccc21)Nc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C29H28N2O4/c1-5-20-10-12-21(13-11-20)28(32)24-18-31(25-9-7-6-8-23(25)29(24)33)17-19(2)30-22-14-15-26(34-3)27(16-22)35-4/h6-16,18,30H,2,5,17H2,1,3-4H3

Standard InChI Key:  YJOYUGPZXFOEET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1774939

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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: 468.55

Molecular Weight (Monoisotopic): 468.2049

AlogP: 5.44

#Rotatable Bonds: 9

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.95

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.88

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]

Source

Source(1):

• Scientific Literature