4-(8-Oxo-8-phenylaminooctanamidooxymethyl)phenyl methyl-2-(methyl-2-phenylcyclopropylamino)ethylcarbamate

ID: ALA5174314

Chembl Id: CHEMBL5174314

PubChem CID: 132821245

Max Phase: Preclinical

Molecular Formula: C35H44N4O5

Molecular Weight: 600.76

Names and Identifiers

Canonical SMILES:  CN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(CONC(=O)CCCCCCC(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C35H44N4O5/c1-38(32-25-31(32)28-13-7-5-8-14-28)23-24-39(2)35(42)44-30-21-19-27(20-22-30)26-43-37-34(41)18-12-4-3-11-17-33(40)36-29-15-9-6-10-16-29/h5-10,13-16,19-22,31-32H,3-4,11-12,17-18,23-26H2,1-2H3,(H,36,40)(H,37,41)

Standard InChI Key:  YIJJVUYQBWQCRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174314

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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: 600.76

Molecular Weight (Monoisotopic): 600.3312

AlogP: 6.13

#Rotatable Bonds: 17

Polar Surface Area: 100.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.58

CX Basic pKa: 7.97

CX LogP: 5.24

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.70

References

1. Ota Y, Itoh Y, Kurohara T, Singh R, Elboray EE, Hu C, Zamani F, Mukherjee A, Takada Y, Yamashita Y, Morita M, Horinaka M, Sowa Y, Masuda M, Sakai T, Suzuki T..  (2022)  Cancer-Cell-Selective Targeting by Arylcyclopropylamine-Vorinostat Conjugates.,  13  (10.0): [PMID:36262394] [10.1021/acsmedchemlett.2c00126]

Source

Source(1):

• Scientific Literature