ID: ALA3431910

Chembl Id: CHEMBL3431910

PubChem CID: 135611112

Max Phase: Preclinical

Molecular Formula: C20H21N5O4

Molecular Weight: 395.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c(=O)[nH]1

Standard InChI:  InChI=1S/C20H21N5O4/c1-13-21-11-15(19(27)22-13)18-23-20(29-24-18)16-9-5-6-10-25(16)17(26)12-28-14-7-3-2-4-8-14/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3,(H,21,22,27)/t16-/m1/s1

Standard InChI Key:  NNCJXHMGZJBWOX-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA3431910

   ---

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: 395.42

Molecular Weight (Monoisotopic): 395.1594

AlogP: 2.26

#Rotatable Bonds: 5

Polar Surface Area: 114.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.05

CX Basic pKa: 0.23

CX LogP: 1.98

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.66

References

1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752).,  [10.6019/CHEMBL3431459]

Source

Source(1):

• Deposited Supplementary Bioactivity Data