ID: ALA426941

Max Phase: Preclinical

Molecular Formula: C25H28N2O5

Molecular Weight: 436.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(OC)cc3n2)c1)C(=O)O

Standard InChI:  InChI=1S/C25H28N2O5/c1-4-25(5-2,24(29)30)15-23(28)27-18-7-6-8-21(13-18)32-16-19-11-9-17-10-12-20(31-3)14-22(17)26-19/h6-14H,4-5,15-16H2,1-3H3,(H,27,28)(H,29,30)

Standard InChI Key:  RQHJEIJNOAWGCP-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: 436.51

Molecular Weight (Monoisotopic): 436.1998

AlogP: 5.04

#Rotatable Bonds: 10

Polar Surface Area: 97.75

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.17

CX Basic pKa: 3.41

CX LogP: 4.27

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.09

References

1. von Sprecher A, Gerspacher M, Beck A, Kimmel S, Wiestner H, Anderson GP, Niederhauser U, Subramanian N, Bray MA..  (1998)  Synthesis and SAR of a novel, potent and structurally simple LTD4 antagonist of the quinoline class.,  8  (8): [PMID:9871521] [10.1016/s0960-894x(98)00137-1]

2. von Sprecher A, Gerspacher M, Beck A, Kimmel S, Wiestner H, Anderson GP, Niederhauser U, Subramanian N, Bray MA..  (1998)  Synthesis and SAR of a novel, potent and structurally simple LTD4 antagonist of the quinoline class.,  8  (8): [PMID:9871521] [10.1016/s0960-894x(98)00137-1]

Source

Source(1):

• Scientific Literature