1-(4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]-pyrimidin-2-yl)-2-methyl-N-(prop-2-yn-1-yl)-1H-indole-4-carboxamide

ID: ALA4555451

Chembl Id: CHEMBL4555451

PubChem CID: 155557365

Max Phase: Preclinical

Molecular Formula: C27H25N5O2

Molecular Weight: 451.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2

Standard InChI:  InChI=1S/C27H25N5O2/c1-3-13-28-26(33)20-10-7-11-24-21(20)15-18(2)32(24)27-30-23-12-14-34-17-22(23)25(31-27)29-16-19-8-5-4-6-9-19/h1,4-11,15H,12-14,16-17H2,2H3,(H,28,33)(H,29,30,31)

Standard InChI Key:  XSTFXNDJLIPCIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555451

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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: 451.53

Molecular Weight (Monoisotopic): 451.2008

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.90

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.37

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