ID: ALA2023986

Max Phase: Preclinical

Molecular Formula: C37H33N3O7S

Molecular Weight: 663.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1

Standard InChI:  InChI=1S/C37H33N3O7S/c1-24-3-18-32(19-4-24)48(46,47)39(2)23-35(42)40(31-17-20-33(37(44)45)34(41)21-31)22-25-5-7-26(8-6-25)27-9-11-28(12-10-27)29-13-15-30(16-14-29)36(38)43/h3-21,41H,22-23H2,1-2H3,(H2,38,43)(H,44,45)

Standard InChI Key:  KOVXOSJQVVRPFQ-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: 663.75

Molecular Weight (Monoisotopic): 663.2039

AlogP: 5.69

#Rotatable Bonds: 11

Polar Surface Area: 158.31

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 6.19

CX LogD: 2.70

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -1.12

References

1. Page BD, Khoury H, Laister RC, Fletcher S, Vellozo M, Manzoli A, Yue P, Turkson J, Minden MD, Gunning PT..  (2012)  Small molecule STAT5-SH2 domain inhibitors exhibit potent antileukemia activity.,  55  (3): [PMID:22148584] [10.1021/jm200720n]

2. Debnath B, Xu S, Neamati N..  (2012)  Small molecule inhibitors of signal transducer and activator of transcription 3 (Stat3) protein.,  55  (15): [PMID:22650325] [10.1021/jm300207s]

Source

Source(1):

• Scientific Literature