Phenyl-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine

ID: ALA433305

Chembl Id: CHEMBL433305

PubChem CID: 13492281

Max Phase: Preclinical

Molecular Formula: C16H16N4

Molecular Weight: 264.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1

Standard InChI:  InChI=1S/C16H16N4/c1-2-6-11(7-3-1)19-15-14-12-8-4-5-9-13(12)20-16(14)18-10-17-15/h1-3,6-7,10H,4-5,8-9H2,(H2,17,18,19,20)

Standard InChI Key:  ONNAZAHCACRHEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA433305

   Phenyl-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine

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

Calculated Properties

Molecular Weight: 264.33

Molecular Weight (Monoisotopic): 264.1375

AlogP: 3.58

#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: 5.36

CX LogP: 3.77

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.95

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