(R)-4-(2-(4-(dimethylamino)phenyl)acetamido)-5-(4-(4-fluorophenyl)-1,4-diazepan-1-yl)-5-oxopentanamide

ID: ALA4756357

PubChem CID: 162655690

Max Phase: Preclinical

Molecular Formula: C26H34FN5O3

Molecular Weight: 483.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CC(=O)N[C@H](CCC(N)=O)C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C26H34FN5O3/c1-30(2)21-8-4-19(5-9-21)18-25(34)29-23(12-13-24(28)33)26(35)32-15-3-14-31(16-17-32)22-10-6-20(27)7-11-22/h4-11,23H,3,12-18H2,1-2H3,(H2,28,33)(H,29,34)/t23-/m1/s1

Standard InChI Key:  XJIPJKNFERWLPN-HSZRJFAPSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4756357

   ---

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: 483.59

Molecular Weight (Monoisotopic): 483.2646

AlogP: 1.92

#Rotatable Bonds: 9

Polar Surface Area: 98.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: 4.98

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.47

References

1. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D..  (2021)  Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1.,  12  (3.0): [PMID:34041485] [10.1039/D0MD00310G]

Source

Source(1):

• Scientific Literature