N,N2,N2-Trimethyl-N-{[4'-(morpholin-4-yl)biphenyl-3-yl]methyl}glycinamide (2R,3R)-tartrate

ID: ALA3985575

PubChem CID: 134157682

Max Phase: Preclinical

Molecular Formula: C26H35N3O8

Molecular Weight: 367.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)N(C)Cc1cccc(-c2ccc(N3CCOCC3)cc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/C22H29N3O2.C4H6O6/c1-23(2)17-22(26)24(3)16-18-5-4-6-20(15-18)19-7-9-21(10-8-19)25-11-13-27-14-12-25;5-1(3(7)8)2(6)4(9)10/h4-10,15H,11-14,16-17H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Standard InChI Key:  ISHQPYYRBDVSQB-LREBCSMRSA-N

Molfile:  

     RDKit          2D

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  1  4  1  0
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 24 30  1  0
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 29 37  1  0
M  END

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: 367.49

Molecular Weight (Monoisotopic): 367.2260

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.57

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.62

References

1. Yamaki S, Suzuki D, Fujiyasu J, Neya M, Nagashima A, Kondo M, Akabane T, Kadono K, Moritomo A, Yoshihara K..  (2017)  Synthesis and structure activity relationships of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors.,  25  (1): [PMID:27810440] [10.1016/j.bmc.2016.10.025]

Source

Source(1):

• Scientific Literature