ID: ALA2431955

Max Phase: Preclinical

Molecular Formula: C36H30F8N2O6S

Molecular Weight: 770.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O

Standard InChI:  InChI=1S/C36H30F8N2O6S/c37-29-30(38)32(40)34(33(41)31(29)39)53(51,52)45(18-23-8-4-5-9-26(23)36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)27(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50)

Standard InChI Key:  UEUVIKQOEXBPOQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 770.70

Molecular Weight (Monoisotopic): 770.1697

AlogP: 8.28

#Rotatable Bonds: 11

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 8.96

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: -1.02

References

1. Page BD, Croucher DC, Li ZH, Haftchenary S, Jimenez-Zepeda VH, Atkinson J, Spagnuolo PA, Wong YL, Colaguori R, Lewis AM, Schimmer AD, Trudel S, Gunning PT..  (2013)  Inhibiting aberrant signal transducer and activator of transcription protein activation with tetrapodal, small molecule Src homology 2 domain binders: promising agents against multiple myeloma.,  56  (18): [PMID:23968501] [10.1021/jm3017255]

Source

Source(1):

• Scientific Literature