ID: ALA5287034

Max Phase: Preclinical

Molecular Formula: C18H14ClNO2

Molecular Weight: 311.77

Representations

Canonical SMILES:  CCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O

Standard InChI:  InChI=1S/C18H14ClNO2/c1-2-14-17(18(21)22)16(11-6-4-3-5-7-11)13-10-12(19)8-9-15(13)20-14/h3-10H,2H2,1H3,(H,21,22)

Standard InChI Key:  HRDNOJGUHXSWRB-UHFFFAOYSA-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: 311.77

Molecular Weight (Monoisotopic): 311.0713

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.39

CX Basic pKa: 4.29

CX LogP: 4.01

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.65

References

1. Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M..  (2016)  A Real-World Perspective on Molecular Design.,  59  (9): [PMID:26878596] [10.1021/acs.jmedchem.5b01875]

Source

Source(1):

• Scientific Literature