MMV1652537

ID: ALA4889092

PubChem CID: 1881094

Max Phase: Preclinical

Molecular Formula: C24H29N3O

Molecular Weight: 375.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2nc(N(C)C3CCCCC3)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C24H29N3O/c1-17(2)28-20-15-13-18(14-16-20)23-25-22-12-8-7-11-21(22)24(26-23)27(3)19-9-5-4-6-10-19/h7-8,11-17,19H,4-6,9-10H2,1-3H3

Standard InChI Key:  QEDGHUNCSBOKTI-UHFFFAOYSA-N

Molfile:  

Compound 118425
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.7581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.7581   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    2.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.2744   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.7818   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    3.0444   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618    2.2981   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    3.0563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    2.3218   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    4.5725   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    3.0799   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    5.3307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266    2.3455   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    4.5962   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    6.8470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    0.8529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178    3.1036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    5.3544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    7.6051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    0.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    0.1185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    6.8706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941   -1.3741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9792   -2.1086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
  9 10  1  0
 15 17  1  0
 22 25  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889092

   N-cyclohexyl-N-methyl-2-(4-propan-2-yloxyphenyl)quinazolin-4-amine

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: 375.52

Molecular Weight (Monoisotopic): 375.2311

AlogP: 5.85

#Rotatable Bonds: 5

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 6.88

CX LogD: 6.87

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.30

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