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Compounds
ALA5285912

{4-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R,3E,5S)-2-benzyl-5-{[(tert-butoxy)carbonyl]amino}-7-methyloct-3-enoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-5-{[(benzyloxy)carbonyl]amino}pentanamido]phenyl}methyl 2-(7-carbamoyl-1H-1,3-benzodiazol-2-yl)-2-methylpyrrolidine-1-carboxylate

ID: ALA5285912

Chembl Id: CHEMBL5285912

Max Phase: Preclinical

Molecular Formula: C65H84N10O11

Molecular Weight: 1181.45

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Alternative Forms

Parent:

ALA5285912
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Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated 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