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Compounds
ALA1935273

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

ID: ALA1935273

Chembl Id: CHEMBL1935273

PubChem CID: 56834929

Max Phase: Preclinical

Molecular Formula: C30H31N3O6

Molecular Weight: 529.59

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI: InChI=1S/C30H31N3O6/c1-30(2,3)39-29(38)20-8-5-13-33(20)22(35)12-11-21(34)15-9-10-19-18(14-15)23-25-24(27(36)32-28(25)37)16-6-4-7-17(16)26(23)31-19/h9-10,14,20,31H,4-8,11-13H2,1-3H3,(H,32,36,37)/t20-/m0/s1

Standard InChI Key: LKLUUPJMKYFYIM-FQEVSTJZSA-N

Alternative Forms

Parent:

ALA1935273
tert-butyl (2S)-1-[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]pyrrolidine-2-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: 529.59	Molecular Weight (Monoisotopic): 529.2213	AlogP: 3.99	#Rotatable Bonds: 5
Polar Surface Area: 125.64	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.21	CX Basic pKa: ┄	CX LogP: 3.14	CX LogD: 3.08
Aromatic Rings: 3	Heavy Atoms: 39	QED Weighted: 0.29	Np Likeness Score: -0.20

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