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(3-Chloro-phenyl)-(6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

ID: ALA308593

Chembl Id: CHEMBL308593

PubChem CID: 10616753

Max Phase: Preclinical

Molecular Formula: C19H15ClN4

Molecular Weight: 334.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1

Standard InChI: InChI=1S/C19H15ClN4/c1-12-16(13-6-3-2-4-7-13)17-18(23-12)21-11-22-19(17)24-15-9-5-8-14(20)10-15/h2-11H,1H3,(H2,21,22,23,24)

Standard InChI Key: RFZCRPOSLBJMCF-UHFFFAOYSA-N

Parent:

ALA308593
(3-Chloro-phenyl)-(6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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

ABL1 Tclin Tyrosine-protein kinase ABL (162 Activities)

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

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

Balb/MK (67 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: 334.81	Molecular Weight (Monoisotopic): 334.0985	AlogP: 5.33	#Rotatable Bonds: 3
Polar Surface Area: 53.60	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.55	CX Basic pKa: 5.30	CX LogP: 5.00	CX LogD: 5.00
Aromatic Rings: 4	Heavy Atoms: 24	QED Weighted: 0.53	Np Likeness Score: -1.15

1. Traxler PM, Furet P, Mett H, Buchdunger E, Meyer T, Lydon N.. (1996) 4-(Phenylamino)pyrrolopyrimidines: potent and selective, ATP site directed inhibitors of the EGF-receptor protein tyrosine kinase., 39 (12): [PMID:8691423] [10.1021/jm960118j]

Source(1):