SID90341820

ID: ALA3084722

Chembl Id: CHEMBL3084722

Max Phase: Preclinical

Molecular Formula: C17H21NO4

Molecular Weight: 303.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12

Standard InChI:  InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1

Standard InChI Key:  STECJAGHUSJQJN-VJQRDGCPSA-N

Alternative Forms

1. Parent:

   

   ALA3084722

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2. Alternative Forms:

   

   ALA3084722

   ---

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: 303.36

Molecular Weight (Monoisotopic): 303.1471

AlogP: 0.92

#Rotatable Bonds: 4

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.95

CX LogP: 0.89

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: 1.36

References

1. PubChem BioAssay data set, 

2. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB..  (2018)  Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase.,  157  [PMID:30145372] [10.1016/j.ejmech.2018.08.033]

3. Lee NR, Gujarathi S, Bommagani S, Siripurapu K, Zheng G, Dwoskin LP..  (2019)  Muscarinic agonist, (±)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human M1 - M5 muscarinic acetylcholine receptors.,  29  (3): [PMID:30554957] [10.1016/j.bmcl.2018.12.022]

4. Vallaro M, Ermondi G, Saame J, Leito I, Caron G..  (2023)  Ionization and lipophilicity in nonpolar media mimicking the cell membrane interior.,  81  [PMID:36796127] [10.1016/j.bmc.2023.117203]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays