N-(5-Carbamoyl-2-(4-(2-oxopiperidin-1-yl)benzamido)phenyl)-3,4,5-trimethoxybenzamide

ID: ALA3612134

Chembl Id: CHEMBL3612134

PubChem CID: 122187969

Max Phase: Preclinical

Molecular Formula: C29H30N4O7

Molecular Weight: 546.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(N3CCCCC3=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H30N4O7/c1-38-23-15-19(16-24(39-2)26(23)40-3)29(37)32-22-14-18(27(30)35)9-12-21(22)31-28(36)17-7-10-20(11-8-17)33-13-5-4-6-25(33)34/h7-12,14-16H,4-6,13H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)

Standard InChI Key:  HFNQBKBLIROWNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612134

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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: 546.58

Molecular Weight (Monoisotopic): 546.2114

AlogP: 3.83

#Rotatable Bonds: 9

Polar Surface Area: 149.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.51

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -1.04

References

1. Yang J, Su G, Ren Y, Chen Y..  (2015)  Synthesis of 3,4-diaminobenzoyl derivatives as factor Xa inhibitors.,  101  [PMID:26114810] [10.1016/j.ejmech.2015.06.012]

Source

Source(1):

• Scientific Literature