(1S,4aS,10aR)-dimethyl 6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1,7-dicarboxylate

ID: ALA4281838

Chembl Id: CHEMBL4281838

PubChem CID: 145979279

Max Phase: Preclinical

Molecular Formula: C20H26O5

Molecular Weight: 346.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2

Standard InChI:  InChI=1S/C20H26O5/c1-19-8-5-9-20(2,18(23)25-4)16(19)7-6-12-10-13(17(22)24-3)15(21)11-14(12)19/h10-11,16,21H,5-9H2,1-4H3/t16-,19-,20+/m1/s1

Standard InChI Key:  AEQZNADUGRXCAH-AHRSYUTCSA-N

Alternative Forms

1. Parent:

   

   ALA4281838

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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: 346.42

Molecular Weight (Monoisotopic): 346.1780

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: 1.85

References

1. Mahdjour S, Guardia JJ, Rodríguez-Serrano F, Garrido JM, López-Barajas IB, Mut-Salud N, Chahboun R, Alvarez-Manzaneda E..  (2018)  Synthesis and antiproliferative activity of podocarpane and totarane derivatives.,  158  [PMID:30248657] [10.1016/j.ejmech.2018.09.051]

Source

Source(1):

• Scientific Literature