2-Cyano-1-(6-((4-((3-ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)hexyl)-3-(pyridin-3-yl)guanidine

ID: ALA4873506

PubChem CID: 147735525

Max Phase: Preclinical

Molecular Formula: C30H30N8O2

Molecular Weight: 534.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1

Standard InChI:  InChI=1S/C30H30N8O2/c1-3-22-10-8-11-23(16-22)37-29-25-17-28(27(39-2)18-26(25)35-21-36-29)40-15-7-5-4-6-14-33-30(34-20-31)38-24-12-9-13-32-19-24/h1,8-13,16-19,21H,4-7,14-15H2,2H3,(H2,33,34,38)(H,35,36,37)

Standard InChI Key:  GZHCSTJUZKGLGS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 33  1  0
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 31 35  1  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873506

   ---

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: 534.62

Molecular Weight (Monoisotopic): 534.2492

AlogP: 5.24

#Rotatable Bonds: 12

Polar Surface Area: 129.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: -1.29

References

1. Zhang W, Zhang K, Yao Y, Liu Y, Ni Y, Liao C, Tu Z, Qiu Y, Wang D, Chen D, Qiang L, Li Z, Jiang S..  (2021)  Dual nicotinamide phosphoribosyltransferase and epidermal growth factor receptor inhibitors for the treatment of cancer.,  211  [PMID:33239261] [10.1016/j.ejmech.2020.113022]

Source

Source(1):

• Scientific Literature