ID: ALA3342964

Max Phase: Preclinical

Molecular Formula: C30H32N2O7

Molecular Weight: 532.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCN1C[C@@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C30H32N2O7/c33-27(34)13-7-18-32-20-26(30(36)37)39-28-24(11-6-12-25(28)32)31-29(35)22-14-16-23(17-15-22)38-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,35)(H,33,34)(H,36,37)/t26-/m0/s1

Standard InChI Key:  CCNFJZLJCWVIGY-SANMLTNESA-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: 532.59

Molecular Weight (Monoisotopic): 532.2210

AlogP: 4.86

#Rotatable Bonds: 13

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: 5.28

CX LogD: -1.26

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -0.55

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