Decanoic acid {(1R,2S)-2-hydroxy-2-phenyl-1-[(4,5,6-trihydroxy-3-hydroxymethyl-cyclohex-2-enylamino)-methyl]-ethyl}-amide

ID: ALA3350142

Chembl Id: CHEMBL3350142

PubChem CID: 118718767

Max Phase: Preclinical

Molecular Formula: C26H42N2O6

Molecular Weight: 478.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)N[C@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)c1ccccc1

Standard InChI:  InChI=1S/C26H42N2O6/c1-2-3-4-5-6-7-11-14-22(30)28-21(23(31)18-12-9-8-10-13-18)16-27-20-15-19(17-29)24(32)26(34)25(20)33/h8-10,12-13,15,20-21,23-27,29,31-34H,2-7,11,14,16-17H2,1H3,(H,28,30)/t20-,21-,23+,24-,25-,26+/m1/s1

Standard InChI Key:  KQOGXWBCCJACKE-WJDCKNSJSA-N

Alternative Forms

1. Parent:

   

   ALA3350142

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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: 478.63

Molecular Weight (Monoisotopic): 478.3043

AlogP: 1.32

#Rotatable Bonds: 15

Polar Surface Area: 142.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.76

CX Basic pKa: 6.97

CX LogP: 1.28

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: 0.95

References

1. Ogawa S, Mito T, Taiji E, Jimbo M, Yamagishi K, Inokuchi J.  (1997)  Synthesis and biological evaluation of four stereoisomers of PDMP-analogue, N-(2-decylamino-3-hydroxy-3-phenylprop-1-yl)--valienamine, and related compounds,  7  (14): [10.1016/S0960-894X(97)00341-7]

Source

Source(1):

• Scientific Literature