ID: ALA3342958

Max Phase: Preclinical

Molecular Formula: C29H30N2O7

Molecular Weight: 518.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C29H30N2O7/c32-26(33)12-5-17-31-19-25(29(35)36)38-27-23(10-4-11-24(27)31)30-28(34)21-13-15-22(16-14-21)37-18-6-9-20-7-2-1-3-8-20/h1-4,7-8,10-11,13-16,25H,5-6,9,12,17-19H2,(H,30,34)(H,32,33)(H,35,36)

Standard InChI Key:  DOZMGZVZFNWUJS-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: 518.57

Molecular Weight (Monoisotopic): 518.2053

AlogP: 4.47

#Rotatable Bonds: 12

Polar Surface Area: 125.40

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.20

CX Basic pKa: 0.95

CX LogP: 4.84

CX LogD: -1.71

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.59

References

1. Itadani S, Takahashi S, Ima M, Sekiguchi T, Fujita M, Nakayama Y, Takeuchi J..  (2014)  Discovery of Highly Potent Dual CysLT1 and CysLT2 Antagonist.,  5  (11): [PMID:25408836] [10.1021/ml500298y]

Source

Source(1):

• Scientific Literature