ID: ALA4798726

Max Phase: Preclinical

Molecular Formula: C71H85ClF3N11O11S3

Molecular Weight: 1457.18

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(CCCCCCCn1cc(COCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)nn1)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F

Standard InChI:  InChI=1S/C71H85ClF3N11O11S3/c1-70(2)31-29-58(49-17-21-52(72)22-18-49)51(44-70)45-83-36-38-84(39-37-83)55-23-19-50(20-24-55)66(88)80-100(94,95)57-25-26-60(63(43-57)99(92,93)71(73,74)75)77-53(48-98-56-13-8-7-9-14-56)30-35-82(3)33-10-5-4-6-11-34-85-46-54(79-81-85)47-97-42-41-96-40-32-76-61-16-12-15-59-65(61)69(91)86(68(59)90)62-27-28-64(87)78-67(62)89/h7-9,12-26,43,46,53,62,76-77H,4-6,10-11,27-42,44-45,47-48H2,1-3H3,(H,80,88)(H,78,87,89)/t53-,62-/m1/s1

Standard InChI Key:  ZFKTXHMPLCYQMU-QPWSDZHFSA-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: 1457.18

Molecular Weight (Monoisotopic): 1455.5233

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. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G.  (2020)  Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity.,  192  [PMID:32145645] [10.1016/j.ejmech.2020.112186]

Source

Source(1):

• Scientific Literature