ID: ALA1929242

Max Phase: Preclinical

Molecular Formula: C28H38N2O3

Molecular Weight: 450.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1

Standard InChI:  InChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1

Standard InChI Key:  GKTSXRHLYUJTSU-QHCPKHFHSA-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: 450.62

Molecular Weight (Monoisotopic): 450.2882

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 45.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.53

CX LogP: 5.69

CX LogD: 5.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.69

Np Likeness Score: -0.61

References

1. Schuster D, Markt P, Grienke U, Mihaly-Bison J, Binder M, Noha SM, Rollinger JM, Stuppner H, Bochkov VN, Wolber G..  (2011)  Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation.,  19  (23): [PMID:22018919] [10.1016/j.bmc.2011.09.056]

Source

Source(1):

• Scientific Literature