ID: ALA5202297

Max Phase: Preclinical

Molecular Formula: C47H45BrN6O9S

Molecular Weight: 949.88

Representations

Canonical SMILES:  N#CC1=C(NCCC(=O)CCCCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C47H45BrN6O9S/c48-28-11-13-30(14-12-28)64-38-17-15-32-41-31(38)6-3-7-33(41)44(58)35(27-49)43(32)52-20-19-29(55)5-1-2-10-39(56)51-22-24-63-26-25-62-23-21-50-36-9-4-8-34-42(36)47(61)54(46(34)60)37-16-18-40(57)53-45(37)59/h3-4,6-9,11-15,17,37,50,52H,1-2,5,10,16,18-26H2,(H,51,56)(H,53,57,59)

Standard InChI Key:  IOBYOKHHMWDZPY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 949.88

Molecular Weight (Monoisotopic): 948.2152

AlogP: 5.96

#Rotatable Bonds: 22

Polar Surface Area: 213.10

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 1.30

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.66

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature