N-(4-(((2,4-Diaminoquinazolin-6-yl)amino)methyl)phenethyl)-4-(trifluoromethyl)benzamide

ID: ALA4213489

Chembl Id: CHEMBL4213489

PubChem CID: 141482986

Max Phase: Preclinical

Molecular Formula: C25H23F3N6O

Molecular Weight: 480.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C25H23F3N6O/c26-25(27,28)18-7-5-17(6-8-18)23(35)31-12-11-15-1-3-16(4-2-15)14-32-19-9-10-21-20(13-19)22(29)34-24(30)33-21/h1-10,13,32H,11-12,14H2,(H,31,35)(H4,29,30,33,34)

Standard InChI Key:  MCAGNDJVYGQKTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213489

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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: 480.49

Molecular Weight (Monoisotopic): 480.1885

AlogP: 4.40

#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: ┄

CX Basic pKa: 7.41

CX LogP: 4.20

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.25

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