ID: ALA5178746

Max Phase: Preclinical

Molecular Formula: C16H15NO2

Molecular Weight: 253.30

Representations

Canonical SMILES:  O=C1NC[C@@H](c2ccccc2)[C@@H](O)c2ccccc21

Standard InChI:  InChI=1S/C16H15NO2/c18-15-12-8-4-5-9-13(12)16(19)17-10-14(15)11-6-2-1-3-7-11/h1-9,14-15,18H,10H2,(H,17,19)/t14-,15-/m0/s1

Standard InChI Key:  JSDGGEOTFRHCLS-GJZGRUSLSA-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: 253.30

Molecular Weight (Monoisotopic): 253.1103

AlogP: 2.25

#Rotatable Bonds: 1

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: 0.77

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