MMV1765851

ID: ALA4889089

PubChem CID: 94812312

Max Phase: Preclinical

Molecular Formula: C12H17FN2O2

Molecular Weight: 240.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC[C@H](C)NC(=O)Nc1ccc(F)cc1C

Standard InChI:  InChI=1S/C12H17FN2O2/c1-8-6-10(13)4-5-11(8)15-12(16)14-9(2)7-17-3/h4-6,9H,7H2,1-3H3,(H2,14,15,16)/t9-/m0/s1

Standard InChI Key:  NLVGKUXKBJJFFI-VIFPVBQESA-N

Molfile:  

Compound 9191
     RDKit          2D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.7401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.0117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -0.7283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -2.9603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -2.2085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    0.0352   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -2.9486   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -2.1967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432   -0.6931   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354   -2.9368   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1394   -2.1850   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4433   -2.9251   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1511   -0.6813   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7473   -2.1732   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0512   -2.9133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
  6  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889089

   1-(4-fluoro-2-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea

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: 240.28

Molecular Weight (Monoisotopic): 240.1274

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -2.38

References

1. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(1):

• MMV Malaria HGL