ID: ALA4522028

Max Phase: Preclinical

Molecular Formula: C61H66N10O12S

Molecular Weight: 1163.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12

Standard InChI:  InChI=1S/C61H66N10O12S/c1-39-54(49(65(4)63-39)37-82-42-22-20-41(21-23-42)67-31-33-69(34-32-67)84(79,80)64(2)3)46-15-8-14-44-45(17-10-36-81-50-18-7-12-40-11-5-6-13-43(40)50)57(61(77)78)70(56(44)46)35-28-66-26-29-68(30-27-66)53(73)38-83-51-19-9-16-47-55(51)60(76)71(59(47)75)48-24-25-52(72)62-58(48)74/h5-9,11-16,18-23,48H,10,17,24-38H2,1-4H3,(H,77,78)(H,62,72,74)

Standard InChI Key:  VPWUIQNEJHXPSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1163.32

Molecular Weight (Monoisotopic): 1162.4582

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Papatzimas JW, Gorobets E, Maity R, Muniyat MI, MacCallum JL, Neri P, Bahlis NJ, Derksen DJ..  (2019)  From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1).,  62  (11): [PMID:31117518] [10.1021/acs.jmedchem.9b00455]

Source

Source(1):

• Scientific Literature