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]beta-alanine

ID: ALA3628398

Chembl Id: CHEMBL3628398

PubChem CID: 122193425

Max Phase: Preclinical

Molecular Formula: C24H33NO4

Molecular Weight: 399.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H33NO4/c1-15-6-5-7-20-23(15,3)10-8-16(2)24(20,4)14-17-12-18(26)13-19(22(17)29)25-11-9-21(27)28/h6,12-13,16,20,25H,5,7-11,14H2,1-4H3,(H,27,28)/t16-,20+,23+,24+/m0/s1

Standard InChI Key:  OYQLSMCONATTQA-WMTHZFDFSA-N

Alternative Forms

1. Parent:

   

   ALA3628398

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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: 399.53

Molecular Weight (Monoisotopic): 399.2410

AlogP: 4.20

#Rotatable Bonds: 6

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: 3.94

CX Basic pKa:

CX LogP: 4.23

CX LogD: 1.03

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: 2.63

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