ID: ALA5189477

Max Phase: Preclinical

Molecular Formula: C15H12Cl2N2O2

Molecular Weight: 323.18

Representations

Canonical SMILES:  O=C1NC[C@@H](c2ccccn2)[C@@H](O)c2cc(Cl)c(Cl)cc21

Standard InChI:  InChI=1S/C15H12Cl2N2O2/c16-11-5-8-9(6-12(11)17)15(21)19-7-10(14(8)20)13-3-1-2-4-18-13/h1-6,10,14,20H,7H2,(H,19,21)/t10-,14-/m0/s1

Standard InChI Key:  INMXVPIDJYQHLS-HZMBPMFUSA-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: 323.18

Molecular Weight (Monoisotopic): 322.0276

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa: 4.37

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 0.33

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

2. Brusa I, Sondo E, Falchi F, Pedemonte N, Roberti M, Cavalli A..  (2022)  Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives.,  65  (7.0): [PMID:35377645] [10.1021/acs.jmedchem.1c01897]

Source

Source(1):

• Scientific Literature