ID: ALA3342962

Max Phase: Preclinical

Molecular Formula: C30H32N2O8

Molecular Weight: 548.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)

Standard InChI Key:  IRNLQQDWCBJNCF-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: 548.59

Molecular Weight (Monoisotopic): 548.2159

AlogP: 4.69

#Rotatable Bonds: 14

Polar Surface Area: 134.63

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.20

CX Basic pKa: 0.95

CX LogP: 4.60

CX LogD: -1.94

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

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