ID: ALA2440464

Max Phase: Preclinical

Molecular Formula: C37H44N2O8S

Molecular Weight: 580.73

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C36H40N2O5.CH4O3S/c1-2-3-22-42-35(39)30-10-5-4-9-29(30)28-15-13-26(14-16-28)24-37-20-17-27(18-21-37)25-43-36(40)33-31-11-6-7-12-32(31)38-19-8-23-41-34(33)38;1-5(2,3)4/h4-7,9-16,27H,2-3,8,17-25H2,1H3;1H3,(H,2,3,4)

Standard InChI Key:  XQKXXSZEKLHXHR-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: 580.73

Molecular Weight (Monoisotopic): 580.2937

AlogP: 7.12

#Rotatable Bonds: 10

Polar Surface Area: 70.00

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 7.31

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.60

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