ID: ALA3342952

Max Phase: Preclinical

Molecular Formula: C30H30N2O8

Molecular Weight: 546.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C30H30N2O8/c33-26(16-17-27(34)35)32-19-25(30(37)38)40-28-23(10-6-11-24(28)32)31-29(36)21-12-14-22(15-13-21)39-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-15,25H,4-5,9,16-19H2,(H,31,36)(H,34,35)(H,37,38)

Standard InChI Key:  XXFIWZPRMVGKBH-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: 546.58

Molecular Weight (Monoisotopic): 546.2002

AlogP: 4.38

#Rotatable Bonds: 12

Polar Surface Area: 142.47

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.96

CX Basic pKa:

CX LogP: 4.10

CX LogD: -2.65

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.61

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