ID: ALA5197332

Max Phase: Preclinical

Molecular Formula: C46H43BrN6O7S

Molecular Weight: 903.86

Representations

Canonical SMILES:  N#CC1=C(NCCC(=O)CCCCC(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C46H43BrN6O7S/c47-27-14-16-29(17-15-27)61-37-20-18-31-40-30(37)9-6-10-32(40)43(57)34(26-48)42(31)51-25-22-28(54)8-2-3-13-38(55)50-24-5-1-4-23-49-35-12-7-11-33-41(35)46(60)53(45(33)59)36-19-21-39(56)52-44(36)58/h6-7,9-12,14-18,20,36,49,51H,1-5,8,13,19,21-25H2,(H,50,55)(H,52,56,58)

Standard InChI Key:  YZJJGSDNAPEYJN-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: 903.86

Molecular Weight (Monoisotopic): 902.2097

AlogP: 7.09

#Rotatable Bonds: 19

Polar Surface Area: 194.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 2.17

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.54

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