ID: ALA4793287

Max Phase: Preclinical

Molecular Formula: C29H25F5N2O7S

Molecular Weight: 640.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O

Standard InChI:  InChI=1S/C29H25F5N2O7S/c30-22-23(31)25(33)27(26(34)24(22)32)44(41,42)36-10-7-20(36)28(38)35(18-5-6-19(29(39)40)21(37)13-18)14-15-1-3-16(4-2-15)17-8-11-43-12-9-17/h1-6,13,17,20,37H,7-12,14H2,(H,39,40)/t20-/m1/s1

Standard InChI Key:  BXOIEZCCWKTUDB-HXUWFJFHSA-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: 640.58

Molecular Weight (Monoisotopic): 640.1303

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 124.45

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.95

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