ID: ALA2440462

Max Phase: Preclinical

Molecular Formula: C39H46N2O10S

Molecular Weight: 638.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O

Standard InChI:  InChI=1S/C38H42N2O7.CH4O3S/c1-38(2,3)37(43)47-25-46-35(41)30-10-5-4-9-29(30)28-15-13-26(14-16-28)23-39-20-17-27(18-21-39)24-45-36(42)33-31-11-6-7-12-32(31)40-19-8-22-44-34(33)40;1-5(2,3)4/h4-7,9-16,27H,8,17-25H2,1-3H3;1H3,(H,2,3,4)

Standard InChI Key:  LTWRIEPXMDPRBL-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: 638.76

Molecular Weight (Monoisotopic): 638.2992

AlogP: 6.86

#Rotatable Bonds: 9

Polar Surface Area: 96.30

Molecular Species: BASE

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 7.64

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.44

References

1. Brudeli B, Andressen KW, Moltzau LR, Nilsen NO, Levy FO, Klaveness J..  (2013)  Acidic biphenyl derivatives: synthesis and biological activity of a new series of potent 5-HT(4) receptor antagonists.,  21  (22): [PMID:24113240] [10.1016/j.bmc.2013.09.004]

Source

Source(1):

• Scientific Literature