2-(16-acetoxy-5,14-dimethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-16-yl)-2-oxoethyl furan-2-carboxylate

ID: ALA4539964

PubChem CID: 155549770

Max Phase: Preclinical

Molecular Formula: C28H34O7

Molecular Weight: 482.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC1(C(=O)COC(=O)c2ccco2)CC2CCC3C4C=CC(=O)CC4(C)CCC3C2(C)C1

Standard InChI:  InChI=1S/C28H34O7/c1-17(29)35-28(24(31)15-34-25(32)23-5-4-12-33-23)13-18-6-8-20-21-9-7-19(30)14-26(21,2)11-10-22(20)27(18,3)16-28/h4-5,7,9,12,18,20-22H,6,8,10-11,13-16H2,1-3H3

Standard InChI Key:  AQAJRIFORUJTLQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539964

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.57

Molecular Weight (Monoisotopic): 482.2305

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 99.88

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: 1.46

References

1. Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL..  (2016)  Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition.,  24  (19): [PMID:27544588] [10.1016/j.bmc.2016.08.004]

Source

Source(1):

• Scientific Literature