ID: ALA4753131

Max Phase: Preclinical

Molecular Formula: C30H29F5N4O5S

Molecular Weight: 652.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=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/C30H29F5N4O5S/c1-36-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-37-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)45(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,36,41)/t21-/m1/s1

Standard InChI Key:  WYAWDSRKUQMPMM-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: 652.64

Molecular Weight (Monoisotopic): 652.1779

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 119.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.85

CX Basic pKa: 4.50

CX LogP: 4.74

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.13

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