ID: ALA5267128

Max Phase: Preclinical

Molecular Formula: C63H73N9O10S

Molecular Weight: 1148.40

Representations

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

Standard InChI:  InChI=1S/C63H73N9O10S/c1-39(2)56(72-36-45-15-5-7-19-48(45)62(72)79)63(80)71-37-46(73)34-53(71)60(77)66-35-44-25-24-43(57-40(3)67-38-83-57)32-54(44)82-31-30-81-29-27-65-58(75)49-20-8-9-21-50(49)68-59(76)51(22-10-11-26-64)69-61(78)52-23-13-28-70(52)55(74)33-42-17-12-16-41-14-4-6-18-47(41)42/h4-9,12,14-21,24-25,32,38-39,46,51-53,56,73H,10-11,13,22-23,26-31,33-37,64H2,1-3H3,(H,65,75)(H,66,77)(H,68,76)(H,69,78)/t46-,51+,52+,53+,56+/m1/s1

Standard InChI Key:  TZUOEZBQUKEEEL-LLRYOLIBSA-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: 1148.40

Molecular Weight (Monoisotopic): 1147.5201

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