ID: ALA3342957

Max Phase: Preclinical

Molecular Formula: C32H36N2O7

Molecular Weight: 560.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C32H36N2O7/c35-29(36)15-5-2-7-20-34-22-28(32(38)39)41-30-26(13-9-14-27(30)34)33-31(37)24-16-18-25(19-17-24)40-21-8-6-12-23-10-3-1-4-11-23/h1,3-4,9-11,13-14,16-19,28H,2,5-8,12,15,20-22H2,(H,33,37)(H,35,36)(H,38,39)

Standard InChI Key:  AJWHKNGJIRLMHT-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: 560.65

Molecular Weight (Monoisotopic): 560.2523

AlogP: 5.64

#Rotatable Bonds: 15

Polar Surface Area: 125.40

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.42

CX Basic pKa: 0.94

CX LogP: 6.17

CX LogD: -0.25

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.47

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