ID: ALA5290683

Max Phase: Preclinical

Molecular Formula: C67H81N9O12S

Molecular Weight: 1236.50

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C67H81N9O12S/c1-43(2)60(76-40-49-15-5-7-19-52(49)66(76)83)67(84)75-41-50(77)38-57(75)64(81)70-39-48-25-24-47(61-44(3)71-42-89-61)36-58(48)88-35-34-87-33-32-86-31-30-85-29-27-69-62(79)53-20-8-9-21-54(53)72-63(80)55(22-10-11-26-68)73-65(82)56-23-13-28-74(56)59(78)37-46-17-12-16-45-14-4-6-18-51(45)46/h4-9,12,14-21,24-25,36,42-43,50,55-57,60,77H,10-11,13,22-23,26-35,37-41,68H2,1-3H3,(H,69,79)(H,70,81)(H,72,80)(H,73,82)/t50-,55+,56+,57+,60+/m1/s1

Standard InChI Key:  JNCJGHAWKIMBIN-VVDNDRTASA-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: 1236.50

Molecular Weight (Monoisotopic): 1235.5725

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. Zhou Q, Wu W, Jia K, Qi G, Sun XS, Li P..  (2022)  Design and characterization of PROTAC degraders specific to protein N-terminal methyltransferase 1.,  244  [PMID:36228414] [10.1016/j.ejmech.2022.114830]

Source

Source(1):

• Scientific Literature