ID: ALA4779321

Max Phase: Preclinical

Molecular Formula: C50H58F3N9O10S

Molecular Weight: 1034.13

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H58F3N9O10S/c1-30-44(73-29-59-30)33-7-5-31(6-8-33)23-56-46(66)39-21-35(63)25-62(39)48(68)45(49(2,3)4)60-41(65)26-70-20-19-69-18-15-54-40(64)27-71-37-22-38-43(55-24-37)42(58-28-57-38)32-13-16-61(17-14-32)47(67)34-9-11-36(12-10-34)72-50(51,52)53/h5-12,22,24,28-29,32,35,39,45,63H,13-21,23,25-27H2,1-4H3,(H,54,64)(H,56,66)(H,60,65)/t35-,39+,45-/m1/s1

Standard InChI Key:  GHTMDZMLIMLRHJ-TZEXNLEWSA-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: 1034.13

Molecular Weight (Monoisotopic): 1033.3979

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. Atilaw Y,Poongavanam V,Svensson Nilsson C,Nguyen D,Giese A,Meibom D,Erdelyi M,Kihlberg J.  (2021)  Solution Conformations Shed Light on PROTAC Cell Permeability.,  12  (1.0): [PMID:33488971] [10.1021/acsmedchemlett.0c00556]

Source

Source(1):

• Scientific Literature