1-(4-(Benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl)-2-methyl-N-(prop-2-yn-1-yl)-1H-indole-4-carboxamide

ID: ALA4463657

Chembl Id: CHEMBL4463657

PubChem CID: 155530177

Max Phase: Preclinical

Molecular Formula: C28H27N5O

Molecular Weight: 449.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2

Standard InChI:  InChI=1S/C28H27N5O/c1-3-16-29-27(34)21-13-9-15-25-23(21)17-19(2)33(25)28-31-24-14-8-7-12-22(24)26(32-28)30-18-20-10-5-4-6-11-20/h1,4-6,9-11,13,15,17H,7-8,12,14,16,18H2,2H3,(H,29,34)(H,30,31,32)

Standard InChI Key:  UABOZOMXYKTCLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463657

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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: 4.58

#Rotatable Bonds: 6

Polar Surface Area: 71.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.25

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.47

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