ID: ALA551951

Max Phase: Preclinical

Molecular Formula: C17H35NO5S

Molecular Weight: 365.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O

Standard InChI:  InChI=1S/C17H35NO5S/c1-3-4-7-11-16(19)12-10-15-18(24(2,22)23)14-9-6-5-8-13-17(20)21/h16,19H,3-15H2,1-2H3,(H,20,21)

Standard InChI Key:  AZJVIHQWXFKTDB-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: 365.54

Molecular Weight (Monoisotopic): 365.2236

AlogP: 3.00

#Rotatable Bonds: 16

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 2.41

CX LogD: -0.81

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: 0.14

References

1. Cameron KO, Lefker BA, Ke HZ, Li M, Zawistoski MP, Tjoa CM, Wright AS, DeNinno SL, Paralkar VM, Owen TA, Yu L, Thompson DD..  (2009)  Discovery of CP-533536: an EP2 receptor selective prostaglandin E2 (PGE2) agonist that induces local bone formation.,  19  (7): [PMID:19250823] [10.1016/j.bmcl.2009.01.059]

2. Bicking JB, Jones JH, Holtz WJ, Robb CH, Kuehl FA, Minsker DH, Cragoe EJ..  (1978)  11,12-Secoprostaglandins. 5. 8-Acetyl- or 8-(1-hydroxyethyl)-12-hydroxy-13-aryloxytridecanoic acids and sulfonamide isosteres as inhibitors of platelet aggregation.,  21  (10): [PMID:214552] [10.1021/jm00208a003]

3. Jones JH, Holtz WJ, Bicking JB, Cragoe EJ..  (1977)  11,12-secoprostaglandins. 4. 7-(N-alkylmethanesulfonamido) heptanoic acids.,  20  (10): [PMID:198546] [10.1021/jm00220a014]

Source

Source(1):

• Scientific Literature