ID: ALA5207685

Max Phase: Preclinical

Molecular Formula: C19H18ClNO3

Molecular Weight: 343.81

Representations

Canonical SMILES:  CCOC(=O)/C=C/C(=O)/C=C/c1cccn1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C19H18ClNO3/c1-2-24-19(23)12-11-17(22)10-9-16-7-5-13-21(16)14-15-6-3-4-8-18(15)20/h3-13H,2,14H2,1H3/b10-9+,12-11+

Standard InChI Key:  BVFJOKSKXXAZBO-HULFFUFUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 343.81

Molecular Weight (Monoisotopic): 343.0975

AlogP: 3.89

#Rotatable Bonds: 7

Polar Surface Area: 48.30

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.82

References

1. Messore A, Corona A, Madia VN, Saccoliti F, Tudino V, De Leo A, Ialongo D, Scipione L, De Vita D, Amendola G, Novellino E, Cosconati S, Métifiot M, Andreola ML, Esposito F, Grandi N, Tramontano E, Costi R, Di Santo R..  (2021)  Quinolinonyl Non-Diketo Acid Derivatives as Inhibitors of HIV-1 Ribonuclease H and Polymerase Functions of Reverse Transcriptase.,  64  (12.0): [PMID:34106711] [10.1021/acs.jmedchem.1c00535]

Source

Source(1):

• Scientific Literature