ID: ALA4787896

Max Phase: Preclinical

Molecular Formula: C30H25F5N4O5S

Molecular Weight: 648.61

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1NC(=O)c2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21

Standard InChI:  InChI=1S/C30H25F5N4O5S/c31-22-23(32)25(34)27(26(35)24(22)33)45(43,44)39-11-10-21(39)30(42)38(18-8-9-19-20(12-18)29(41)37-28(19)40)14-17-7-6-16(13-36-17)15-4-2-1-3-5-15/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,37,40,41)/t21-/m1/s1

Standard InChI Key:  DFAZGBBGEGHQMP-OAQYLSRUSA-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: 648.61

Molecular Weight (Monoisotopic): 648.1466

AlogP: 4.70

#Rotatable Bonds: 7

Polar Surface Area: 116.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.36

CX Basic pKa: 4.50

CX LogP: 4.04

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.02

References

1. Brotherton-Pleiss C,Yue P,Zhu Y,Nakamura K,Chen W,Fu W,Kubota C,Chen J,Alonso-Valenteen F,Mikhael S,Medina-Kauwe L,Tius MA,Lopez-Tapia F,Turkson J.  (2021)  Discovery of Novel Azetidine Amides as Potent Small-Molecule STAT3 Inhibitors.,  64  (1.0): [PMID:33352047] [10.1021/acs.jmedchem.0c01705]

Source

Source(1):

• Scientific Literature