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

ID: ALA4463689

Chembl Id: CHEMBL4463689

PubChem CID: 155530248

Max Phase: Preclinical

Molecular Formula: C29H29N5O

Molecular Weight: 463.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H29N5O/c1-3-4-17-30-28(35)22-14-10-16-26-24(22)18-20(2)34(26)29-32-25-15-9-8-13-23(25)27(33-29)31-19-21-11-6-5-7-12-21/h5-7,10-12,14,16,18H,8-9,13,15,17,19H2,1-2H3,(H,30,35)(H,31,32,33)

Standard InChI Key:  PBJLHIXGDWDLAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463689

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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: 463.59

Molecular Weight (Monoisotopic): 463.2372

AlogP: 4.97

#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: 6.17

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.18

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