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Compounds
ALA1935257

tert-butyl 2-((2-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazol-10-yl)-2-oxoethyl)(methyl)amino)acetate

ID: ALA1935257

Chembl Id: CHEMBL1935257

PubChem CID: 57390502

Max Phase: Preclinical

Molecular Formula: C26H27N3O5

Molecular Weight: 461.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI: InChI=1S/C26H27N3O5/c1-26(2,3)34-19(31)12-29(4)11-18(30)13-8-9-17-16(10-13)20-22-21(24(32)28-25(22)33)14-6-5-7-15(14)23(20)27-17/h8-10,27H,5-7,11-12H2,1-4H3,(H,28,32,33)

Standard InChI Key: KFWVIZJMNZMAAO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1935257
Tert-butyl 2-[[2-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-2-oxoethyl]-methylamino]acetate

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

Associated Targets(non-human)

Parp1 Poly [ADP-ribose] polymerase 1 (88 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: Small molecule	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: 461.52	Molecular Weight (Monoisotopic): 461.1951	AlogP: 3.15	#Rotatable Bonds: 5
Polar Surface Area: 108.57	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.21	CX Basic pKa: 4.03	CX LogP: 2.95	CX LogD: 2.88
Aromatic Rings: 3	Heavy Atoms: 34	QED Weighted: 0.34	Np Likeness Score: -0.19

References

1. Dunn D, Husten J, Ator MA, Chatterjee S.. (2012) Novel poly(ADP-ribose) polymerase-1 inhibitors., 22 (1): [PMID:22153339] [10.1016/j.bmcl.2011.11.032]

Source

Source(1):

Scientific Literature