(1R,2S)-4-(8-Oxo-8-phenylaminooctanamidooxymethyl)phenyl methyl[2-(methyl-2-3'-methylcarbamoyl-1,1'-biphenyl-4-ylcyclopropylamino)ethyl]carbamate

ID: ALA5175995

Chembl Id: CHEMBL5175995

PubChem CID: 168278106

Max Phase: Preclinical

Molecular Formula: C43H51N5O6

Molecular Weight: 733.91

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc(-c2ccc([C@@H]3C[C@H]3N(C)CCN(C)C(=O)Oc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)cc2)c1

Standard InChI:  InChI=1S/C43H51N5O6/c1-44-42(51)35-13-11-12-34(28-35)32-20-22-33(23-21-32)38-29-39(38)47(2)26-27-48(3)43(52)54-37-24-18-31(19-25-37)30-53-46-41(50)17-10-5-4-9-16-40(49)45-36-14-7-6-8-15-36/h6-8,11-15,18-25,28,38-39H,4-5,9-10,16-17,26-27,29-30H2,1-3H3,(H,44,51)(H,45,49)(H,46,50)/t38-,39+/m0/s1

Standard InChI Key:  UAIIDYPWKIJECP-ZESVVUHVSA-N

Alternative Forms

1. Parent:

   

   ALA5175995

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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: 733.91

Molecular Weight (Monoisotopic): 733.3839

AlogP: 7.16

#Rotatable Bonds: 19

Polar Surface Area: 129.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.31

CX Basic pKa: 7.96

CX LogP: 5.98

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: -0.79

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