N-[3-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-Octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]-2.5-dioxo-1,4-cyclohexadien-1-yl]glycine

ID: ALA3628396

Chembl Id: CHEMBL3628396

PubChem CID: 122193423

Max Phase: Preclinical

Molecular Formula: C23H31NO4

Molecular Weight: 385.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCC(=O)O)C3=O)[C@@H](C)CC[C@]12C

Standard InChI:  InChI=1S/C23H31NO4/c1-14-6-5-7-19-22(14,3)9-8-15(2)23(19,4)12-16-10-17(25)11-18(21(16)28)24-13-20(26)27/h6,10-11,15,19,24H,5,7-9,12-13H2,1-4H3,(H,26,27)/t15-,19+,22+,23+/m0/s1

Standard InChI Key:  YCCVUHQBFNGBOH-OVOQHVDUSA-N

Alternative Forms

1. Parent:

   

   ALA3628396

   ---

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: 385.50

Molecular Weight (Monoisotopic): 385.2253

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 3.99

CX LogD: 0.73

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: 2.75

References

1. Vilipić J, Novaković I, Stanojković T, Matić I, Šegan D, Kljajić Z, Sladić D..  (2015)  Synthesis and biological activity of amino acid derivatives of avarone and its model compound.,  23  (21): [PMID:26476666] [10.1016/j.bmc.2015.09.044]

Source

Source(1):

• Scientific Literature