methyl 2-(4-(4-(3-aminopropoxy)-3-(4-methylpentyl)phenyl)butanamido)acetate

ID: ALA4243227

Chembl Id: CHEMBL4243227

PubChem CID: 145984510

Max Phase: Preclinical

Molecular Formula: C22H36N2O4

Molecular Weight: 392.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CNC(=O)CCCc1ccc(OCCCN)c(CCCC(C)C)c1

Standard InChI:  InChI=1S/C22H36N2O4/c1-17(2)7-4-9-19-15-18(11-12-20(19)28-14-6-13-23)8-5-10-21(25)24-16-22(26)27-3/h11-12,15,17H,4-10,13-14,16,23H2,1-3H3,(H,24,25)

Standard InChI Key:  KSXHQOFSEYEFSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243227

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.54

Molecular Weight (Monoisotopic): 392.2675

AlogP: 3.00

#Rotatable Bonds: 14

Polar Surface Area: 90.65

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.50

CX Basic pKa: 9.94

CX LogP: 3.22

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.10

References

1. Itoh Y, Suzuki M..  (2018)  Design, synthesis, and biological evaluation of novel ubiquitin-activating enzyme inhibitors.,  28  (16): [PMID:29548576] [10.1016/j.bmcl.2018.03.004]

Source

Source(1):

• Scientific Literature