3-((2-(4-but-2-ynamido-2-methyl-1H-indol-1-yl)quinazolin-4-ylamino)methyl)phenylboronic acid

ID: ALA4864700

PubChem CID: 164621721

Max Phase: Preclinical

Molecular Formula: C28H24BN5O3

Molecular Weight: 489.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1

Standard InChI:  InChI=1S/C28H24BN5O3/c1-3-8-26(35)31-24-13-7-14-25-22(24)15-18(2)34(25)28-32-23-12-5-4-11-21(23)27(33-28)30-17-19-9-6-10-20(16-19)29(36)37/h4-7,9-16,36-37H,17H2,1-2H3,(H,31,35)(H,30,32,33)

Standard InChI Key:  YDZSZHZXSZVVFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.3431   -4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527   -4.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0499   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413   -2.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7561   -2.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429   -5.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0505   -5.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0503   -6.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   -6.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415   -7.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0496   -8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7598   -7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7568   -6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6367   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8380   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688   -8.1557    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   15.4715   -8.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1752   -7.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0480   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5039   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7595   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5588   -4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -1.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5490   -2.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2671   -3.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9643   -2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6670   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3733   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317   -3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316   -4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395   -4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 33  1  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 20  1  0
 19 14  1  0
 14 15  2  0
 15  5  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  3  0
 30 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864700

   ---

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: 489.34

Molecular Weight (Monoisotopic): 489.1972

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