ID: ALA5206723

Max Phase: Preclinical

Molecular Formula: C46H59ClN6O6S

Molecular Weight: 859.53

Representations

Canonical SMILES:  CO[C@H]1/C=C/C[C@H](C)C[S@@+]([O-])(NC(=O)c2cc(CN3CCN(C4COC4)CC3)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

Standard InChI:  InChI=1S/C46H59ClN6O6S/c1-31-6-4-8-42(57-3)39-12-9-34(39)24-53-29-46(15-5-7-32-20-36(47)11-13-40(32)46)30-59-43-14-10-33(22-41(43)53)44(54)48-60(56,28-31)49-45(55)35-21-37(50(2)23-35)25-51-16-18-52(19-17-51)38-26-58-27-38/h4,8,10-11,13-14,20-23,31,34,38-39,42H,5-7,9,12,15-19,24-30H2,1-3H3,(H-,48,49,54,55,56)/b8-4+/t31-,34-,39+,42-,46-,60-/m0/s1

Standard InChI Key:  OGSPCFGYABUMFZ-DGHZHMTFSA-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: 859.53

Molecular Weight (Monoisotopic): 858.3905

AlogP: 6.26

#Rotatable Bonds: 6

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 6.01

CX LogP: 4.11

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.23

Np Likeness Score: 0.10

References

1. Li K..  (2021)  Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology.,  32  [PMID:33253879] [10.1016/j.bmcl.2020.127717]

Source

Source(1):

• Scientific Literature