ID: ALA66886

Max Phase: Preclinical

Molecular Formula: C25H31ClN2O3

Molecular Weight: 442.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1c(Cl)cc(C(=O)CCC2CCN(CCCc3ccccc3)CC2)c2c1OCCO2

Standard InChI:  InChI=1S/C25H31ClN2O3/c26-21-17-20(24-25(23(21)27)31-16-15-30-24)22(29)9-8-19-10-13-28(14-11-19)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16,27H2

Standard InChI Key:  NYNJQKUTIPCZAS-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: 442.99

Molecular Weight (Monoisotopic): 442.2023

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 64.79

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 4.40

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.66

References

1. Clark R, Jahangir A, Flippin L, Langston J, Leung E, Bonhaus D, Wong E, Johnson L, Eglen R.  (1995)  Rs-100235: A high affinity 5-HT4 receptor antagonist,  5  (18): [10.1016/0960-894X(95)00358-Z]

2. 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