N-(3-(2-(4-chlorophenyl)-2-oxoethoxy)benzyl)-4-methoxy-N-(pyridin-4-ylmethyl)benzamide

ID: ALA4168611

PubChem CID: 135187512

Max Phase: Preclinical

Molecular Formula: C29H25ClN2O4

Molecular Weight: 500.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC(=O)c3ccc(Cl)cc3)c2)cc1

Standard InChI:  InChI=1S/C29H25ClN2O4/c1-35-26-11-7-24(8-12-26)29(34)32(18-21-13-15-31-16-14-21)19-22-3-2-4-27(17-22)36-20-28(33)23-5-9-25(30)10-6-23/h2-17H,18-20H2,1H3

Standard InChI Key:  VMYZGVFPAPTJQX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4168611

   ---

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: 500.98

Molecular Weight (Monoisotopic): 500.1503

AlogP: 5.85

#Rotatable Bonds: 10

Polar Surface Area: 68.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.34

References

1. Wei C, Bajpai R, Sharma H, Heitmeier M, Jain AD, Matulis SM, Nooka AK, Mishra RK, Hruz PW, Schiltz GE, Shanmugam M..  (2017)  Development of GLUT4-selective antagonists for multiple myeloma therapy.,  139  [PMID:28837922] [10.1016/j.ejmech.2017.08.029]

Source

Source(1):

• Scientific Literature