(2-Amino-3-{1-[1-hydroxy-4-oxo-4-(5-oxo-tetrahydro-furan-2-yl)-butyl]-pentadec-2-enylsulfanyl}-propionylamino)-acetic acid

ID: ALA3707133

PubChem CID: 122197515

Max Phase: Preclinical

Molecular Formula: C28H48N2O7S

Molecular Weight: 556.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCC(=O)[C@H]1CCC(=O)O1

Standard InChI:  InChI=1S/C28H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(38-20-21(29)28(36)30-19-26(33)34)23(32)16-15-22(31)24-17-18-27(35)37-24/h13-14,21,23-25,32H,2-12,15-20,29H2,1H3,(H,30,36)(H,33,34)/b14-13-/t21-,23+,24+,25-/m0/s1

Standard InChI Key:  QUZJPOUPBVGSQC-QGJKYZLESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3707133

   ---

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

Calculated Properties

Molecular Weight: 556.77

Molecular Weight (Monoisotopic): 556.3182

AlogP: 3.90

#Rotatable Bonds: 23

Polar Surface Area: 156.02

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.65

CX Basic pKa: 7.85

CX LogP: 2.03

CX LogD: 1.92

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: 1.19

References

1. Ku TW, McCarthy ME, Weichman BM, Gleason JG..  (1985)  Synthesis and LTD4 antagonist activity of 2-norleukotriene analogues.,  28  (12): [PMID:4068008] [10.1021/jm00150a016]

Source

Source(1):

• Scientific Literature