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

ID: ALA3612133

Chembl Id: CHEMBL3612133

PubChem CID: 122187968

Max Phase: Preclinical

Molecular Formula: C28H28N4O7

Molecular Weight: 532.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H28N4O7/c1-37-22-14-18(15-23(38-2)25(22)39-3)28(36)31-21-13-17(26(29)34)8-11-20(21)30-27(35)16-6-9-19(10-7-16)32-12-4-5-24(32)33/h6-11,13-15H,4-5,12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)

Standard InChI Key:  WLAFHVPTWBUWLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612133

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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: 532.55

Molecular Weight (Monoisotopic): 532.1958

AlogP: 3.44

#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: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.05

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