(S)-4-(3-oxo-3-((3-oxo-3-(propylamino)-2-(4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)butanamido)propyl)amino)propoxy)benzamide

ID: ALA5191886

Chembl Id: CHEMBL5191886

PubChem CID: 168284544

Max Phase: Preclinical

Molecular Formula: C27H33N7O6

Molecular Weight: 551.60

Names and Identifiers

Canonical SMILES:  CCCNC(=O)[C@H](CNC(=O)CCOc1ccc(C(N)=O)cc1)NC(=O)CCCc1nc(-c2ccncc2)no1

Standard InChI:  InChI=1S/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/t21-/m0/s1

Standard InChI Key:  WODHZHULQIXHMX-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA5191886

   ---

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

Calculated Properties

Molecular Weight: 551.60

Molecular Weight (Monoisotopic): 551.2492

AlogP: 1.15

#Rotatable Bonds: 16

Polar Surface Area: 191.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa: 2.65

CX LogP: 0.30

CX LogD: 0.30

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.50

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