ID: ALA5190289

Max Phase: Preclinical

Molecular Formula: C20H19N5O5

Molecular Weight: 409.40

Representations

Canonical SMILES:  Cc1cccc(C(=O)N[C@@H](CNC(=O)c2ccc3c(=O)[nH][nH]c(=O)c3c2)C(N)=O)c1

Standard InChI:  InChI=1S/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/t15-/m0/s1

Standard InChI Key:  PUFUAFGCANGLMI-HNNXBMFYSA-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: 409.40

Molecular Weight (Monoisotopic): 409.1386

AlogP: -0.46

#Rotatable Bonds: 6

Polar Surface Area: 167.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: -0.54

CX LogD: -0.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.81

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