ID: ALA4103356

Max Phase: Preclinical

Molecular Formula: C22H22N6O3

Molecular Weight: 418.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2ccc(NC(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)nn2)cn1

Standard InChI:  InChI=1S/C22H22N6O3/c1-13-4-5-14(11-23-13)17-8-9-18(26-25-17)24-19(29)12-27-10-2-3-16-20(27)22(31)28(21(16)30)15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10,12H2,1H3,(H,24,26,29)

Standard InChI Key:  AWFKDFGAFDJYLS-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: 418.46

Molecular Weight (Monoisotopic): 418.1753

AlogP: 1.67

#Rotatable Bonds: 5

Polar Surface Area: 108.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 4.90

CX LogP: 0.34

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.74

Np Likeness Score: -1.48

References

1. Ho SY, Alam J, Jeyaraj DA, Wang W, Lin GR, Ang SH, Tan ESW, Lee MA, Ke Z, Madan B, Virshup DM, Ding LJ, Manoharan V, Chew YS, Low CB, Pendharkar V, Sangthongpitag K, Hill J, Keller TH, Poulsen A..  (2017)  Scaffold Hopping and Optimization of Maleimide Based Porcupine Inhibitors.,  60  (15): [PMID:28671458] [10.1021/acs.jmedchem.7b00662]

Source

Source(1):

• Scientific Literature