ID: ALA5181342

Max Phase: Preclinical

Molecular Formula: C27H36N6O8S

Molecular Weight: 604.69

Representations

Canonical SMILES:  Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](CCCCNC(=O)CCC(=O)Nc1cccc(C(N)=O)c1)C(=O)NC(C)C

Standard InChI:  InChI=1S/C27H36N6O8S/c1-17(2)30-27(37)22(32-42(40,41)23-16-21(33(38)39)11-10-18(23)3)9-4-5-14-29-24(34)12-13-25(35)31-20-8-6-7-19(15-20)26(28)36/h6-8,10-11,15-17,22,32H,4-5,9,12-14H2,1-3H3,(H2,28,36)(H,29,34)(H,30,37)(H,31,35)/t22-/m0/s1

Standard InChI Key:  XVFOQFGGSQKKLQ-QFIPXVFZSA-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: 604.69

Molecular Weight (Monoisotopic): 604.2315

AlogP: 1.88

#Rotatable Bonds: 16

Polar Surface Area: 219.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.62

CX Basic pKa:

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -1.54

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