ID: ALA376202

Max Phase: Preclinical

Molecular Formula: C27H28N2O3S

Molecular Weight: 460.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O

Standard InChI:  InChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31)

Standard InChI Key:  ZERWJGDOIKPLKM-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: 460.60

Molecular Weight (Monoisotopic): 460.1821

AlogP: 5.84

#Rotatable Bonds: 7

Polar Surface Area: 54.70

Molecular Species: ZWITTERION

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.22

CX Basic pKa: 8.78

CX LogP: 2.92

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.37

References

1. Fonquerna S, Miralpeix M, Pagès L, Puig C, Cardús A, Antón F, Cárdenas A, Vilella D, Aparici M, Calaf E, Prieto J, Gras J, Huerta JM, Warrellow G, Beleta J, Ryder H..  (2004)  Synthesis and structure-activity relationships of novel histamine H1 antagonists: indolylpiperidinyl benzoic acid derivatives.,  47  (25): [PMID:15566302] [10.1021/jm0498203]

Source

Source(1):

• Scientific Literature