ID: ALA3222132

Max Phase: Preclinical

Molecular Formula: C35H46BrCl2N5O9S2

Molecular Weight: 895.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc2c(cc1C(=O)NC[C@H](NS(=O)(=O)c1c(Cl)sc(Cl)c1Br)C(=O)OC(C)(C)C)CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C2

Standard InChI:  InChI=1S/C35H46BrCl2N5O9S2/c1-34(2,3)51-32(47)24(41-54(49,50)27-26(36)28(37)53-29(27)38)16-40-31(46)23-15-21-18-43(17-20(21)14-22(23)30(45)39-7)25(44)9-8-19-10-12-42(13-11-19)33(48)52-35(4,5)6/h14-15,19,24,41H,8-13,16-18H2,1-7H3,(H,39,45)(H,40,46)/t24-/m0/s1

Standard InChI Key:  CYSWDCPZOPRRBM-DEOSSOPVSA-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: 895.72

Molecular Weight (Monoisotopic): 893.1297

AlogP: 5.87

#Rotatable Bonds: 11

Polar Surface Area: 180.52

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.84

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.23

Np Likeness Score: -0.90

References

1. Yap JL, Chauhan J, Jung K, Chen L, Prochownik EV, Fletcher S.  (2012)  Small-molecule inhibitors of dimeric transcription factors: Antagonism of proteinprotein and proteinDNA interactions,  3  (5): [10.1039/C2MD00289B]

Source

Source(1):

• Scientific Literature