3-((2-(4-(isoxazole-5-carboxamido)-2-methyl-1H-indol-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl)phenylboronic acid

ID: ALA4877750

PubChem CID: 164628945

Max Phase: Preclinical

Molecular Formula: C27H25BN6O4

Molecular Weight: 508.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(NC(=O)c3ccno3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

Standard InChI:  InChI=1S/C27H25BN6O4/c1-16-13-20-22(31-26(35)24-11-12-30-38-24)9-4-10-23(20)34(16)27-32-21-8-3-7-19(21)25(33-27)29-15-17-5-2-6-18(14-17)28(36)37/h2,4-6,9-14,36-37H,3,7-8,15H2,1H3,(H,31,35)(H,29,32,33)

Standard InChI Key:  HBKSCJRHIWDNRL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877750

   ---

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: 508.35

Molecular Weight (Monoisotopic): 508.2030

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhang Y, Xie X, Wang X, Wen T, Zhao C, Liu H, Zhao B, Zhu Y..  (2021)  Discovery of novel pyrimidine molecules containing boronic acid as VCP/p97 Inhibitors.,  38  [PMID:33831696] [10.1016/j.bmc.2021.116114]

Source

Source(1):

• Scientific Literature