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

ID: ALA4551165

Chembl Id: CHEMBL4551165

PubChem CID: 155555002

Max Phase: Preclinical

Molecular Formula: C30H31N5O

Molecular Weight: 477.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H31N5O/c1-3-4-6-18-28(36)32-26-16-11-17-27-24(26)19-21(2)35(27)30-33-25-15-10-9-14-23(25)29(34-30)31-20-22-12-7-5-8-13-22/h5,7-8,11-13,16-17,19H,3-4,9-10,14-15,20H2,1-2H3,(H,32,36)(H,31,33,34)

Standard InChI Key:  OFOPSXAAUKZUCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551165

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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: 477.61

Molecular Weight (Monoisotopic): 477.2529

AlogP: 5.96

#Rotatable Bonds: 6

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: 7.39

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.92

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