ID: ALA5187652

Max Phase: Preclinical

Molecular Formula: C21H21N5O5

Molecular Weight: 423.43

Representations

Canonical SMILES:  CNC(=O)[C@H](CNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1)NC(=O)c1cccc(C)c1

Standard InChI:  InChI=1S/C21H21N5O5/c1-11-4-3-5-12(8-11)18(28)24-16(21(31)22-2)10-23-17(27)13-6-7-14-15(9-13)20(30)26-25-19(14)29/h3-9,16H,10H2,1-2H3,(H,22,31)(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t16-/m0/s1

Standard InChI Key:  NGCSCKDPDCHBDX-INIZCTEOSA-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: 423.43

Molecular Weight (Monoisotopic): 423.1543

AlogP: -0.20

#Rotatable Bonds: 6

Polar Surface Area: 153.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: -0.31

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.83

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]

Source

Source(1):

• Scientific Literature