ID: ALA4861551

Max Phase: Preclinical

Molecular Formula: C24H22Cl3N5O4

Molecular Weight: 550.83

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)[C@@H](COCc2ccc(Cl)cc2)O[C@H]1n1c(NCc2ccc(Cl)c(Cl)c2)nc2cncnc21

Standard InChI:  InChI=1S/C24H22Cl3N5O4/c25-15-4-1-13(2-5-15)10-35-11-19-20(33)21(34)23(36-19)32-22-18(9-28-12-30-22)31-24(32)29-8-14-3-6-16(26)17(27)7-14/h1-7,9,12,19-21,23,33-34H,8,10-11H2,(H,29,31)/t19-,20-,21-,23-/m1/s1

Standard InChI Key:  UBNBDBJCRJSLSN-YYTDSSBASA-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: 550.83

Molecular Weight (Monoisotopic): 549.0737

AlogP: 4.23

#Rotatable Bonds: 8

Polar Surface Area: 114.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: 1.63

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.55

References

1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z..  (2021)  A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction.,  220  [PMID:33906046] [10.1016/j.ejmech.2021.113452]

Source

Source(1):

• Scientific Literature