(S)-2-(2-(4-(dimethylamino)phenyl)acetamido)-N1-(3-morpholinobenzyl)pentanediamide

ID: ALA4793194

PubChem CID: 162672064

Max Phase: Preclinical

Molecular Formula: C26H35N5O4

Molecular Weight: 481.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CC(=O)N[C@@H](CCC(N)=O)C(=O)NCc2cccc(N3CCOCC3)c2)cc1

Standard InChI:  InChI=1S/C26H35N5O4/c1-30(2)21-8-6-19(7-9-21)17-25(33)29-23(10-11-24(27)32)26(34)28-18-20-4-3-5-22(16-20)31-12-14-35-15-13-31/h3-9,16,23H,10-15,17-18H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33)/t23-/m0/s1

Standard InChI Key:  ZICPZMJZSIENNH-QHCPKHFHSA-N

Molfile:  

 
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793194

   ---

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: 481.60

Molecular Weight (Monoisotopic): 481.2689

AlogP: 1.20

#Rotatable Bonds: 11

Polar Surface Area: 117.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: 4.89

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.27

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