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Compounds
ALA307097

2N-[5-(3-dimethylaminopropylcarbamoyl)-1-methoxymethyl-1H-3-pyrrolyl]-1-methoxymethyl-4-[1-methoxymethyl-4-(5-methyl-6-oxo-2,3,5,6-tetrahydropyrrolo[4,3,2-de]quinolin-7-ylamino)-1H-2-pyrrolylcarboxamido]-1H-2-pyrrolecarboxamide

ID: ALA307097

Chembl Id: CHEMBL307097

PubChem CID: 44309218

Max Phase: Preclinical

Molecular Formula: C37H46N10O7

Molecular Weight: 742.84

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC4=CC5=NCCc6cn(C)c(c65)C4=O)cn3COC)cn2COC)cc1C(=O)NCCCN(C)C

Standard InChI: InChI=1S/C37H46N10O7/c1-43(2)11-7-9-39-35(49)29-13-25(18-45(29)20-52-4)41-37(51)31-14-26(19-47(31)22-54-6)42-36(50)30-12-24(17-46(30)21-53-5)40-28-15-27-32-23(8-10-38-27)16-44(3)33(32)34(28)48/h12-19,40H,7-11,20-22H2,1-6H3,(H,39,49)(H,41,51)(H,42,50)

Standard InChI Key: QIGFTXJFUFSRFU-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA307097
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]carbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxamide

Associated Targets(Human)

KB (17409 Activities)

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

HCT-116 (91556 Activities)

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

MCF7 (126967 Activities)

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Associated Targets(non-human)

L1210 (27553 Activities)

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

L1210/Adr (18 Activities)

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

CHO (4503 Activities)

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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: 742.84	Molecular Weight (Monoisotopic): 742.3551	AlogP: 2.96	#Rotatable Bonds: 17
Polar Surface Area: 179.41	Molecular Species: BASE	HBA: 14	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.18	CX Basic pKa: 9.29	CX LogP: 1.00	CX LogD: -0.85
Aromatic Rings: 4	Heavy Atoms: 54	QED Weighted: 0.12	Np Likeness Score: 0.02

References

1. Zhao R, Oreski B, William Lown J. (1996) Synthesis and biological evaluation of hybrid molecules containing the pyrroloquinoline nucleus and DNA-minor groove binders, 6 (18): [10.1016/0960-894X(96)00395-2]

Source

Source(1):

Scientific Literature