SID14739835

ID: ALA1500404

Chembl Id: CHEMBL1500404

Cas Number: 338419-63-9

PubChem CID: 1475855

Max Phase: Preclinical

Molecular Formula: C21H21N5O

Molecular Weight: 359.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2)cc1

Standard InChI:  InChI=1S/C21H21N5O/c1-27-16-8-6-15(7-9-16)25-10-12-26(13-11-25)21-20-19(22-14-23-21)17-4-2-3-5-18(17)24-20/h2-9,14H,10-13H2,1H3,(H,22,23)

Standard InChI Key:  LHCHMNFZVIHXMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1500404

   4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimido[5,4-b]indole

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: 359.43

Molecular Weight (Monoisotopic): 359.1746

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 57.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.74

CX Basic pKa: 3.92

CX LogP: 3.55

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays