ID: ALA4080657

Max Phase: Preclinical

Molecular Formula: C30H34N2O3

Molecular Weight: 470.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)/C=C/c1cccc(N(CC2CCCCC2)C(=O)c2ccc3cc(N(C)C)ccc3c2)c1

Standard InChI:  InChI=1S/C30H34N2O3/c1-31(2)27-16-15-24-19-26(14-13-25(24)20-27)30(34)32(21-23-8-5-4-6-9-23)28-11-7-10-22(18-28)12-17-29(33)35-3/h7,10-20,23H,4-6,8-9,21H2,1-3H3/b17-12+

Standard InChI Key:  SDNVICAFGWHXAE-SFQUDFHCSA-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: 470.61

Molecular Weight (Monoisotopic): 470.2569

AlogP: 6.32

#Rotatable Bonds: 7

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.94

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.69

References

1. Wang H, Zhao Z, Zhou J, Guo Y, Wang G, Hao H, Xu X..  (2017)  A novel intestinal-restricted FXR agonist.,  27  (15): [PMID:28629595] [10.1016/j.bmcl.2017.06.003]

Source

Source(1):

• Scientific Literature