ID: ALA5197462

Max Phase: Preclinical

Molecular Formula: C77H97F3N10O10S4

Molecular Weight: 1507.94

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccccc7)CCC(C)(C)C6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C77H97F3N10O10S4/c1-52(54-23-25-56(26-24-54)70-53(2)81-51-102-70)82-73(95)66-45-61(91)49-90(66)74(96)71(75(3,4)5)84-68(92)21-15-10-16-22-69(93)89-43-37-86(38-44-89)36-34-59(50-101-62-19-13-9-14-20-62)83-65-32-31-63(46-67(65)103(97,98)77(78,79)80)104(99,100)85-72(94)57-27-29-60(30-28-57)88-41-39-87(40-42-88)48-58-47-76(6,7)35-33-64(58)55-17-11-8-12-18-55/h8-9,11-14,17-20,23-32,46,51-52,59,61,66,71,83,91H,10,15-16,21-22,33-45,47-50H2,1-7H3,(H,82,95)(H,84,92)(H,85,94)/t52-,59+,61+,66-,71+/m0/s1

Standard InChI Key:  JUCOZKOKHJQKAI-RYWMMAFVSA-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: 1507.94

Molecular Weight (Monoisotopic): 1506.6224

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. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

Source

Source(1):

• Scientific Literature