3-[4-[3-(1-adamantyl)-4-[2-(hydroxyamino)-1-methyl-2-oxo-ethoxy]phenyl]phenyl]prop-2-enoic acid

ID: ALA5184014

Chembl Id: CHEMBL5184014

PubChem CID: 156626253

Max Phase: Preclinical

Molecular Formula: C28H31NO5

Molecular Weight: 461.56

Names and Identifiers

Canonical SMILES:  CC(Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO

Standard InChI:  InChI=1S/C28H31NO5/c1-17(27(32)29-33)34-25-8-7-23(22-5-2-18(3-6-22)4-9-26(30)31)13-24(25)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21,33H,10-12,14-16H2,1H3,(H,29,32)(H,30,31)

Standard InChI Key:  PIJPEZHKJKJZHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184014

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.56

Molecular Weight (Monoisotopic): 461.2202

AlogP: 5.19

#Rotatable Bonds: 7

Polar Surface Area: 95.86

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.04

References

1. Dallavalle S, Musso L, Cincinelli R, Darwiche N, Gervasoni S, Vistoli G, Guglielmi MB, La Porta I, Pizzulo M, Modica E, Prosperi F, Signorino G, Colelli F, Cardile F, Fucci A, D'Andrea EL, Riccio A, Pisano C..  (2022)  Antitumor activity of novel POLA1-HDAC11 dual inhibitors.,  228  [PMID:34772529] [10.1016/j.ejmech.2021.113971]

Source

Source(1):

• Scientific Literature