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4-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-pyrrole-2-carboxylic acid ethyl ester

ID: ALA350531

Chembl Id: CHEMBL350531

Cas Number: 118438-53-2

PubChem CID: 14526090

Max Phase: Preclinical

Molecular Formula: C12H18Cl2N2O2

Molecular Weight: 293.19

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1cc(N(CCCl)CCCl)cn1C

Standard InChI: InChI=1S/C12H18Cl2N2O2/c1-3-18-12(17)11-8-10(9-15(11)2)16(6-4-13)7-5-14/h8-9H,3-7H2,1-2H3

Standard InChI Key: RTTLZNLPZWTPNH-UHFFFAOYSA-N

Parent:

ALA350531
Ethyl 4-[bis(2-chloroethyl)amino]-1-methyl-1H-pyrrole-2-carboxylate

HeLa (62764 Activities)

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

HEp-2 (3859 Activities)

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

L1210 (27553 Activities)

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

L1210/LPAM (20 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 293.19	Molecular Weight (Monoisotopic): 292.0745	AlogP: 2.49	#Rotatable Bonds: 7
Polar Surface Area: 34.47	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.99	CX LogD: 2.99
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.57	Np Likeness Score: -0.90

1. Arcamone FM, Animati F, Barbieri B, Configliacchi E, D'Alessio R, Geroni C, Giuliani FC, Lazzari E, Menozzi M, Mongelli N.. (1989) Synthesis, DNA-binding properties, and antitumor activity of novel distamycin derivatives., 32 (4): [PMID:2590277] [10.1021/jm00124a008]

Source(1):