(3-amino-4-phenyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(4'-bromo-[1,1'-biphenyl]-4-yl)methanone

ID: ALA5285437

Chembl Id: CHEMBL5285437

Max Phase: Preclinical

Molecular Formula: C29H22BrN3OS

Molecular Weight: 540.49

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)c2ccc(-c3ccc(Br)cc3)cc2)sc2nc3c(c(-c4ccccc4)c12)CNCC3

Standard InChI:  InChI=1S/C29H22BrN3OS/c30-21-12-10-18(11-13-21)17-6-8-20(9-7-17)27(34)28-26(31)25-24(19-4-2-1-3-5-19)22-16-32-15-14-23(22)33-29(25)35-28/h1-13,32H,14-16,31H2

Standard InChI Key:  XNJTVMPMJMNJMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285437

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 540.49

Molecular Weight (Monoisotopic): 539.0667

AlogP: 6.85

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 7.10

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.93

References

1. Amatya E, Blagg BSJ..  (2023)  Recent advances toward the development of Hsp90 C-terminal inhibitors.,  80  [PMID:36549397] [10.1016/j.bmcl.2022.129111]

Source

Source(1):

• Scientific Literature