ID: ALA5280560

Max Phase: Preclinical

Molecular Formula: C29H34F3N5O2S

Molecular Weight: 573.68

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)c1cc(C2C=C3N=C(c4ccc(OCCN5CCCCC5)cc4)C=CN3N2)cs1)C(F)(F)F

Standard InChI:  InChI=1S/C29H34F3N5O2S/c1-19(2)27(29(30,31)32)34-28(38)25-16-21(18-40-25)24-17-26-33-23(10-13-37(26)35-24)20-6-8-22(9-7-20)39-15-14-36-11-4-3-5-12-36/h6-10,13,16-19,24,27,35H,3-5,11-12,14-15H2,1-2H3,(H,34,38)/t24?,27-/m0/s1

Standard InChI Key:  QFSIUHFQOJVPBQ-WKDCXCOVSA-N

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

Properties

Molecular Weight: 573.68

Molecular Weight (Monoisotopic): 573.2385

AlogP: 5.65

#Rotatable Bonds: 9

Polar Surface Area: 69.20

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.96

CX Basic pKa: 9.42

CX LogP: 5.41

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -0.79

References

1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source

Source(1):

• Scientific Literature