ID: ALA4127488

Max Phase: Preclinical

Molecular Formula: C19H21ClN6O3

Molecular Weight: 416.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl

Standard InChI:  InChI=1S/C19H21ClN6O3/c1-3-17(27)24-15-6-4-5-7-16(15)29-18-14(20)11-21-19(25-18)23-13-10-22-26(12-13)8-9-28-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,21,23,25)

Standard InChI Key:  AOJQJPYPIMFMRM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 416.87

Molecular Weight (Monoisotopic): 416.1364

AlogP: 3.86

#Rotatable Bonds: 9

Polar Surface Area: 103.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa: 1.43

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -2.25

References

1. Tan L, Gurbani D, Weisberg EL, Jones DS, Rao S, Singer WD, Bernard FM, Mowafy S, Jenney A, Du G, Nonami A, Griffin JD, Lauffenburger DA, Westover KD, Sorger PK, Gray NS..  (2017)  Studies of TAK1-centered polypharmacology with novel covalent TAK1 inhibitors.,  25  (4): [PMID:28038940] [10.1016/j.bmc.2016.11.034]

Source

Source(1):

• Scientific Literature