ID: ALA4777016

Max Phase: Preclinical

Molecular Formula: C30H26F5N3O5S

Molecular Weight: 635.61

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1OCc2cc(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/C30H26F5N3O5S/c31-23-24(32)26(34)28(27(35)25(23)33)44(41,42)38-11-10-22(38)29(39)37(20-8-9-21-18(12-20)15-43-30(21)40)14-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22H,1-5,10-11,14-15H2/t22-/m1/s1

Standard InChI Key:  RXYPIDNOZHMWNS-JOCHJYFZSA-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: 635.61

Molecular Weight (Monoisotopic): 635.1513

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 96.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.82

CX Basic pKa: 4.50

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.87

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