ID: ALA3706608

Max Phase: Preclinical

Molecular Formula: C26H40N2O7S

Molecular Weight: 524.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1

Standard InChI:  InChI=1S/C26H40N2O7S/c1-2-3-4-5-15-35-20-11-6-9-19(16-20)10-7-13-23(22(29)12-8-14-24(30)31)36-18-21(27)26(34)28-17-25(32)33/h6-7,9,11,13,16,21-23,29H,2-5,8,10,12,14-15,17-18,27H2,1H3,(H,28,34)(H,30,31)(H,32,33)/b13-7+/t21-,22+,23-/m0/s1

Standard InChI Key:  RYSYWWLALYEJEN-HTACPVTASA-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: 524.68

Molecular Weight (Monoisotopic): 524.2556

AlogP: 2.99

#Rotatable Bonds: 20

Polar Surface Area: 159.18

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.59

CX Basic pKa: 8.05

CX LogP: 0.59

CX LogD: -2.27

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: 0.58

References

1. Bernstein PR, Snyder DW, Adams EJ, Krell RD, Vacek EP, Willard AK..  (1986)  Chemically stable homocinnamyl analogues of the leukotrienes: synthesis and preliminary biological evaluation.,  29  (12): [PMID:2878081] [10.1021/jm00162a010]

Source

Source(1):

• Scientific Literature