ID: ALA4778873

Max Phase: Preclinical

Molecular Formula: C29H26F5N3O6S

Molecular Weight: 639.60

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O

Standard InChI:  InChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(18-8-9-19(29(40)41)21(38)12-18)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1

Standard InChI Key:  PRLVPYXUDLHWQA-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: 639.60

Molecular Weight (Monoisotopic): 639.1462

AlogP: 5.23

#Rotatable Bonds: 8

Polar Surface Area: 128.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.84

CX Basic pKa: 4.51

CX LogP: 3.84

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.20

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