SID499200

ID: ALA2001290

Chembl Id: CHEMBL2001290

PubChem CID: 136592203

Max Phase: Preclinical

Molecular Formula: C10H15NO3

Molecular Weight: 197.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H]1NC(=O)C(C(C)=O)=C1O

Standard InChI:  InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8+/m0/s1

Standard InChI Key:  CEIZFXOZIQNICU-YLWLKBPMSA-N

Alternative Forms

1. Parent:

   

   ALA2001290

   ---

Molecule Features

Natural Product: Yes

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: 197.23

Molecular Weight (Monoisotopic): 197.1052

AlogP: 0.93

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.03

CX Basic pKa:

CX LogP: 0.57

CX LogD: -2.57

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: 1.79

References

1. PubChem BioAssay data set, 

2. Chang CH, Lee YC, Hsiao G, Chang LK, Chi WC, Cheng YC, Huang SJ, Wang TC, Lu YS, Lee TH..  (2022)  Anti-Epstein-Barr Viral Agents from the Medicinal Herb-Derived Fungus Alternaria alstroemeriae Km2286.,  85  (11.0): [PMID:36346918] [10.1021/acs.jnatprod.2c00783]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays