ID: ALA5275279

Max Phase: Preclinical

Molecular Formula: C75H107N7O20

Molecular Weight: 1426.71

Representations

Canonical SMILES:  COC1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OCCOCc1cn(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1

Standard InChI:  InChI=1S/C75H107N7O20/c1-45-17-12-11-13-18-46(2)61(94-8)41-54-24-22-51(7)75(93,102-54)69(87)73(91)81-29-15-14-21-58(81)74(92)101-62(42-59(83)47(3)38-50(6)67(86)68(96-10)66(85)49(5)37-45)48(4)39-52-23-26-60(63(40-52)95-9)100-36-35-99-44-53-43-80(79-78-53)30-32-98-34-33-97-31-28-76-56-20-16-19-55-65(56)72(90)82(71(55)89)57-25-27-64(84)77-70(57)88/h11-13,16-20,38,43,45,47-49,51-52,54,57-58,60-63,67-68,76,86,93H,14-15,21-37,39-42,44H2,1-10H3,(H,77,84,88)/b13-11+,17-12+,46-18+,50-38+/t45-,47?,48-,49-,51-,52+,54+,57?,58+,60?,61+,62+,63?,67-,68+,75+/m1/s1

Standard InChI Key:  XCSUEITWRRFFMN-WOWBMYPPSA-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: 1426.71

Molecular Weight (Monoisotopic): 1425.7571

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. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature