1-((1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)-3-dodecylurea

ID: ALA4754149

Chembl Id: CHEMBL4754149

PubChem CID: 162654131

Max Phase: Preclinical

Molecular Formula: C22H37N3O5

Molecular Weight: 423.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C22H37N3O5/c1-2-3-4-5-6-7-8-9-10-11-16-23-22(28)24-20(17-26)21(27)18-12-14-19(15-13-18)25(29)30/h12-15,20-21,26-27H,2-11,16-17H2,1H3,(H2,23,24,28)/t20-,21+/m0/s1

Standard InChI Key:  DNXXCDQZOORCJB-LEWJYISDSA-N

Alternative Forms

1. Parent:

   

   ALA4754149

   ---

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: 423.55

Molecular Weight (Monoisotopic): 423.2733

AlogP: 4.21

#Rotatable Bonds: 16

Polar Surface Area: 124.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: -0.50

References

1. Kumari S,Carmona AV,Tiwari AK,Trippier PC.  (2020)  Amide Bond Bioisosteres: Strategies, Synthesis, and Successes.,  63  (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530]

Source

Source(1):

• Scientific Literature