ID: ALA4869481

Max Phase: Preclinical

Molecular Formula: C13H9BrClN5O3

Molecular Weight: 398.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(Cl)c2nc(O)n(Cc3cc4c(cc3Br)OCO4)c2n1

Standard InChI:  InChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)

Standard InChI Key:  JGUUSDOBVPWHAQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 398.60

Molecular Weight (Monoisotopic): 396.9577

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa: 1.43

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.82

References

1. Yang S, Yoon NG, Kim D, Park E, Kim SY, Lee JH, Lee C, Kang BH, Kang S..  (2021)  Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.,  12  (7.0): [PMID:34267888] [10.1021/acsmedchemlett.1c00213]

2. Kang S, Kang BH..  (2022)  Structure, Function, and Inhibitors of the Mitochondrial Chaperone TRAP1.,  65  (24.0): [PMID:36507721] [10.1021/acs.jmedchem.2c01633]

Source

Source(1):

• Scientific Literature