ID: ALA4567481

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O2

Molecular Weight: 300.75

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c1

Standard InChI:  InChI=1S/C16H13ClN2O2/c1-21-12-6-7-16(20)13(8-12)15-9-14(18-19-15)10-2-4-11(17)5-3-10/h2-9,20H,1H3,(H,18,19)

Standard InChI Key:  BZDJTXBHNTYSIP-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: 300.75

Molecular Weight (Monoisotopic): 300.0666

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 58.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa: 2.17

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.03

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature