ID: ALA3701696

Max Phase: Preclinical

Molecular Formula: C21H29N3O2

Molecular Weight: 355.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1

Standard InChI:  InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)

Standard InChI Key:  OYGLTKXMFGWXJT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.48

Molecular Weight (Monoisotopic): 355.2260

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 66.64

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.27

CX Basic pKa: 9.47

CX LogP: 2.12

CX LogD: 0.06

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.91

Np Likeness Score: -0.44

References

1.  (2014)  3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides with selective PARP-1 inhibition, 

2. Papeo G, Orsini P, Avanzi NR, Borghi D, Casale E, Ciomei M, Cirla A, Desperati V, Donati D, Felder ER, Galvani A, Guanci M, Isacchi A, Posteri H, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Montagnoli A..  (2019)  Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.,  10  (4): [PMID:30996792] [10.1021/acsmedchemlett.8b00569]

Source

Source(2):

• Scientific Literature
• BindingDB Database