ID: ALA5316202

Max Phase: Preclinical

Molecular Formula: C61H86N10O9

Molecular Weight: 1103.42

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)NCCCCCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1)C(C)C)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C61H86N10O9/c1-40(2)37-45(66-59(78)80-60(5,6)7)30-29-44(38-42-21-11-8-12-22-42)56(76)71-36-19-28-49(71)54(74)69-50(41(3)4)55(75)67-48(27-18-34-64-58(77)79-39-43-23-13-9-14-24-43)53(73)63-33-16-10-15-31-61(32-20-35-65-61)57-68-47-26-17-25-46(52(62)72)51(47)70-57/h8-9,11-14,17,21-26,29-30,40-41,44-45,48-50,65H,10,15-16,18-20,27-28,31-39H2,1-7H3,(H2,62,72)(H,63,73)(H,64,77)(H,66,78)(H,67,75)(H,68,70)(H,69,74)/b30-29+/t44-,45-,48+,49+,50+,61?/m1/s1

Standard InChI Key:  HGCPBYQTJFPZGA-UGFLPWHZSA-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: 1103.42

Molecular Weight (Monoisotopic): 1102.6579

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