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Compounds
ALA307062

(6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-m-tolyl-amine

ID: ALA307062

Chembl Id: CHEMBL307062

PubChem CID: 10660240

Max Phase: Preclinical

Molecular Formula: C17H18N4

Molecular Weight: 278.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1

Standard InChI: InChI=1S/C17H18N4/c1-11-5-4-6-12(9-11)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,19,20,21)

Standard InChI Key: CEYLERMRBKSAND-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA307062
(6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-m-tolyl-amine

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

ABL1 Tclin Tyrosine-protein kinase ABL (162 Activities)

Discover Target: ABL1

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

PRKCA Tchem Protein kinase C alpha (5923 Activities)

Discover Target: PRKCA

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

Associated Targets(non-human)

Balb/MK (67 Activities)

Explore this target

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

NIH3T3 (5395 Activities)

Explore this target

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: 278.36	Molecular Weight (Monoisotopic): 278.1531	AlogP: 3.89	#Rotatable Bonds: 2
Polar Surface Area: 53.60	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 5.38	CX LogP: 4.28	CX LogD: 4.28
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.75	Np Likeness Score: -1.22

References

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

Source(1):

Scientific Literature