ID: ALA3342954

Max Phase: Preclinical

Molecular Formula: C32H34N2O8

Molecular Weight: 574.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H34N2O8/c35-28(14-4-5-15-29(36)37)34-21-27(32(39)40)42-30-25(12-8-13-26(30)34)33-31(38)23-16-18-24(19-17-23)41-20-7-6-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,16-19,27H,4-7,11,14-15,20-21H2,(H,33,38)(H,36,37)(H,39,40)

Standard InChI Key:  GDNFOLXYEODGCP-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: 574.63

Molecular Weight (Monoisotopic): 574.2315

AlogP: 5.16

#Rotatable Bonds: 14

Polar Surface Area: 142.47

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: 4.99

CX LogD: -1.69

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.52

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