(E)-1-(4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl)-3-(2-(3-(1-(hydroxyimino)ethyl)phenyl)propan-2-yl)urea

ID: ALA3329563

Chembl Id: CHEMBL3329563

PubChem CID: 87412768

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O3

Molecular Weight: 471.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N3CCN(C)CC3)c2)c1

Standard InChI:  InChI=1S/C24H30ClN5O3/c1-16(28-33)17-6-5-7-18(14-17)24(2,3)27-23(32)26-19-8-9-21(25)20(15-19)22(31)30-12-10-29(4)11-13-30/h5-9,14-15,33H,10-13H2,1-4H3,(H2,26,27,32)/b28-16+

Standard InChI Key:  UMSBQBXESMWNSM-LQKURTRISA-N

Alternative Forms

1. Parent:

   

   ALA3329563

   1-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

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: 471.99

Molecular Weight (Monoisotopic): 471.2037

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 97.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: 6.70

CX LogP: 2.59

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.79

References

1. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L..  (2014)  Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents.,  5  (8): [PMID:25147601] [10.1021/ml500203p]

Source

Source(1):

• Scientific Literature