ID: ALA4110599

Max Phase: Preclinical

Molecular Formula: C45H41ClF3N5O8S

Molecular Weight: 904.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(OCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2[nH]ccc2c1

Standard InChI:  InChI=1S/C45H41ClF3N5O8S/c46-34-5-2-30(3-6-34)39-24-33(45(47,48)49)4-1-32(39)27-52-17-19-53(20-18-52)35-7-10-38(43(25-35)62-36-8-11-40-31(23-36)13-16-50-40)44(55)51-63(58,59)37-9-12-42(41(26-37)54(56)57)61-28-29-14-21-60-22-15-29/h1-13,16,23-26,29,50H,14-15,17-22,27-28H2,(H,51,55)

Standard InChI Key:  HFHVLYKKOFCZEG-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: 904.36

Molecular Weight (Monoisotopic): 903.2316

AlogP: 9.45

#Rotatable Bonds: 13

Polar Surface Area: 156.34

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.17

CX Basic pKa: 7.99

CX LogP: 7.69

CX LogD: 7.81

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -1.35

References

1.  (2015)  Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, 

Source

Source(1):

• BindingDB Database