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Compounds
ALA1935268

tert-butyl 4-(4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazol-10-yl)-4-oxobutanoyl)piperazine-1-carboxylate

ID: ALA1935268

Chembl Id: CHEMBL1935268

PubChem CID: 57397575

Max Phase: Preclinical

Molecular Formula: C30H32N4O6

Molecular Weight: 544.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1

Standard InChI: InChI=1S/C30H32N4O6/c1-30(2,3)40-29(39)34-13-11-33(12-14-34)22(36)10-9-21(35)16-7-8-20-19(15-16)23-25-24(27(37)32-28(25)38)17-5-4-6-18(17)26(23)31-20/h7-8,15,31H,4-6,9-14H2,1-3H3,(H,32,37,38)

Standard InChI Key: XWPAWCVIIJXLTE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1935268
Tert-butyl 4-[4-(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)-4-oxobutanoyl]piperazine-1-carboxylate

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: 544.61	Molecular Weight (Monoisotopic): 544.2322	AlogP: 3.74	#Rotatable Bonds: 4
Polar Surface Area: 128.88	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.21	CX Basic pKa: ┄	CX LogP: 2.59	CX LogD: 2.53
Aromatic Rings: 3	Heavy Atoms: 40	QED Weighted: 0.38	Np Likeness Score: -0.36

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