N4-benzyl-N2-(4-morpholinophenyl)quinazoline-2,4-diamine

ID: ALA4453311

Chembl Id: CHEMBL4453311

PubChem CID: 155522535

Max Phase: Preclinical

Molecular Formula: C25H25N5O

Molecular Weight: 411.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C25H25N5O/c1-2-6-19(7-3-1)18-26-24-22-8-4-5-9-23(22)28-25(29-24)27-20-10-12-21(13-11-20)30-14-16-31-17-15-30/h1-13H,14-18H2,(H2,26,27,28,29)

Standard InChI Key:  NMCVHQVRTFZQLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453311

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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: 411.51

Molecular Weight (Monoisotopic): 411.2059

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 62.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 5.23

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.65

References

1. Pobsuk N, Paracha TU, Chaichamnong N, Salaloy N, Suphakun P, Hannongbua S, Choowongkomon K, Pekthong D, Chootip K, Ingkaninan K, Gleeson MP..  (2019)  Design, synthesis and evaluation of N²,N⁴-diaminoquinazoline based inhibitors of phosphodiesterase type 5.,  29  (2): [PMID:30509781] [10.1016/j.bmcl.2018.11.043]

Source

Source(1):

• Scientific Literature