ID: ALA5090458

Max Phase: Preclinical

Molecular Formula: C19H15Cl2NO3

Molecular Weight: 376.24

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)o1

Standard InChI:  InChI=1S/C19H15Cl2NO3/c1-11-5-3-4-6-15(11)22(2)19(24)17-8-7-16(25-17)12-9-13(20)18(23)14(21)10-12/h3-10,23H,1-2H3

Standard InChI Key:  CRLDWYDHYBOHCX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 376.24

Molecular Weight (Monoisotopic): 375.0429

AlogP: 5.54

#Rotatable Bonds: 3

Polar Surface Area: 53.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.92

CX Basic pKa:

CX LogP: 4.97

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.15

References

1. Gargano EM, Mohamed A, Abdelsamie AS, Mangiatordi GF, Drzewiecka H, Jagodziński PP, Mazzini A, van Koppen CJ, Laschke MW, Nicolotti O, Carotti A, Marchais-Oberwinkler S, Hartmann RW, Frotscher M..  (2021)  17β-Hydroxysteroid Dehydrogenase Type 1 Inhibition: A Potential Treatment Option for Non-Small Cell Lung Cancer.,  12  (12.0): [PMID:34917255] [10.1021/acsmedchemlett.1c00462]

Source

Source(1):

• Scientific Literature