ID: ALA5285912

Max Phase: Preclinical

Molecular Formula: C65H84N10O11

Molecular Weight: 1181.45

Representations

Canonical SMILES:  CC(C)C[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)c2nc3cccc(C(N)=O)c3[nH]2)cc1)C(C)C)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C65H84N10O11/c1-41(2)37-48(69-62(82)86-64(5,6)7)32-29-46(38-43-19-11-9-12-20-43)59(80)74-35-17-26-52(74)57(78)72-53(42(3)4)58(79)70-51(25-16-34-67-61(81)84-39-44-21-13-10-14-22-44)56(77)68-47-30-27-45(28-31-47)40-85-63(83)75-36-18-33-65(75,8)60-71-50-24-15-23-49(55(66)76)54(50)73-60/h9-15,19-24,27-32,41-42,46,48,51-53H,16-18,25-26,33-40H2,1-8H3,(H2,66,76)(H,67,81)(H,68,77)(H,69,82)(H,70,79)(H,71,73)(H,72,78)/b32-29+/t46?,48-,51+,52+,53+,65?/m1/s1

Standard InChI Key:  YRJCBTOROOHRDF-DFXILPKHSA-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: 1181.45

Molecular Weight (Monoisotopic): 1180.6321

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Borgini M, Wipf P..  (2023)  Synthesis of Veliparib Prodrugs and Determination of Drug-Release-Dependent PARP-1 Inhibition.,  14  (5): [PMID:37197461] [10.1021/acsmedchemlett.3c00065]

Source

Source(1):

• Scientific Literature