ID: ALA4871630

Max Phase: Preclinical

Molecular Formula: C13H9BrClFN4O

Molecular Weight: 371.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2

Standard InChI:  InChI=1S/C13H9BrClFN4O/c14-7-2-1-6(9(16)3-7)5-20-10(21)4-8-11(15)18-13(17)19-12(8)20/h1-3H,4-5H2,(H2,17,18,19)

Standard InChI Key:  MVBWLLFRJDEVHP-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: 371.60

Molecular Weight (Monoisotopic): 369.9632

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 72.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa: 1.88

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -1.47

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]

Source

Source(1):

• Scientific Literature