N-(1-(4-(Benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl)-2-methyl-1H-indol-4-yl)but-2-ynamide

ID: ALA4459139

Chembl Id: CHEMBL4459139

PubChem CID: 154730745

Max Phase: Preclinical

Molecular Formula: C28H27N5O

Molecular Weight: 449.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2

Standard InChI:  InChI=1S/C28H27N5O/c1-3-10-26(34)30-24-15-9-16-25-22(24)17-19(2)33(25)28-31-23-14-8-7-13-21(23)27(32-28)29-18-20-11-5-4-6-12-20/h4-6,9,11-12,15-17H,7-8,13-14,18H2,1-2H3,(H,30,34)(H,29,31,32)

Standard InChI Key:  YOUVOKAIDVNCJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459139

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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: 449.56

Molecular Weight (Monoisotopic): 449.2216

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 71.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.73

CX Basic pKa: 4.39

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.05

References

1. Ding R, Zhang T, Wilson DJ, Xie J, Williams J, Xu Y, Ye Y, Chen L..  (2019)  Discovery of Irreversible p97 Inhibitors.,  62  (5): [PMID:30830772] [10.1021/acs.jmedchem.9b00144]

Source

Source(1):

• Scientific Literature