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Compounds
ALA447990

1,1'-{[1,4-Di(propane-1,3-diyl)hexahydropiperazine]dioxy}-bis[(11aS)-2-difluoromethylidine-7-methoxy-1,2,3,11atetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5-one]

ID: ALA447990

Chembl Id: CHEMBL447990

PubChem CID: 44590713

Max Phase: Preclinical

Molecular Formula: C38H42F4N6O6

Molecular Weight: 754.78

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OCCCN1CCN(CCCOc3cc4c(cc3OC)C(=O)N3CC(=C(F)F)C[C@H]3C=N4)CC1)N=C[C@@H]1CC(=C(F)F)CN1C2=O

Standard InChI: InChI=1S/C38H42F4N6O6/c1-51-31-15-27-29(43-19-25-13-23(35(39)40)21-47(25)37(27)49)17-33(31)53-11-3-5-45-7-9-46(10-8-45)6-4-12-54-34-18-30-28(16-32(34)52-2)38(50)48-22-24(36(41)42)14-26(48)20-44-30/h15-20,25-26H,3-14,21-22H2,1-2H3/t25-,26-/m0/s1

Standard InChI Key: LKEXXJWCSOWFBU-UIOOFZCWSA-N

Alternative Forms

Parent:

ALA447990
(6aS)-3-[3-[4-[3-[[(6aS)-8-(difluoromethylidene)-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl]piperazin-1-yl]propoxy]-8-(difluoromethylidene)-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

Associated Targets(non-human)

DNA (1199 Activities)

Explore this target

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

bamHIR Type-2 restriction enzyme BamHI (13 Activities)

Discover Target: bamHIR

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: 754.78	Molecular Weight (Monoisotopic): 754.3102	AlogP: 5.72	#Rotatable Bonds: 12
Polar Surface Area: 108.74	Molecular Species: NEUTRAL	HBA: 10	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 7.84	CX LogP: 2.53	CX LogD: 1.96
Aromatic Rings: 2	Heavy Atoms: 54	QED Weighted: 0.20	Np Likeness Score: -0.06

References

1. Kamal A, Rajender, Reddy DR, Reddy MK, Balakishan G, Shaik TB, Chourasia M, Sastry GN.. (2009) Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential., 17 (4): [PMID:19168361] [10.1016/j.bmc.2008.12.068]

Source

Source(1):

Scientific Literature