N-(cyclopropylmethyl)-5-(3-fluoro-4-methoxybenzamido)-2-morpholinobenzamide

ID: ALA4785463

Chembl Id: CHEMBL4785463

PubChem CID: 141764499

Max Phase: Preclinical

Molecular Formula: C23H26FN3O4

Molecular Weight: 427.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F

Standard InChI:  InChI=1S/C23H26FN3O4/c1-30-21-7-4-16(12-19(21)24)22(28)26-17-5-6-20(27-8-10-31-11-9-27)18(13-17)23(29)25-14-15-2-3-15/h4-7,12-13,15H,2-3,8-11,14H2,1H3,(H,25,29)(H,26,28)

Standard InChI Key:  YXHFKHRKBBPXPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785463

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.48

Molecular Weight (Monoisotopic): 427.1907

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.36

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.88

References

1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C.  (2021)  The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2.,  212  [PMID:33383258] [10.1016/j.ejmech.2020.113119]

Source

Source(1):

• Scientific Literature