4-Chloro-N-(4-(((2,4-diaminoquinazolin-6-yl)amino)methyl)phenethyl)-2-fluorobenzamide

ID: ALA4209200

Chembl Id: CHEMBL4209200

PubChem CID: 141482988

Max Phase: Preclinical

Molecular Formula: C24H22ClFN6O

Molecular Weight: 464.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1

Standard InChI:  InChI=1S/C24H22ClFN6O/c25-16-5-7-18(20(26)11-16)23(33)29-10-9-14-1-3-15(4-2-14)13-30-17-6-8-21-19(12-17)22(27)32-24(28)31-21/h1-8,11-12,30H,9-10,13H2,(H,29,33)(H4,27,28,31,32)

Standard InChI Key:  QQOMJODWAUCFNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4209200

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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: 464.93

Molecular Weight (Monoisotopic): 464.1528

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 7.41

CX LogP: 4.07

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.55

References

1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J..  (2017)  Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely.,  25  (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017]

Source

Source(1):

• Scientific Literature