ID: ALA5284413

Max Phase: Preclinical

Molecular Formula: C61H69N9O9S

Molecular Weight: 1104.34

Representations

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

Standard InChI:  InChI=1S/C61H69N9O9S/c1-37(2)54(70-34-43-15-5-7-19-46(43)60(70)77)61(78)69-35-44(71)32-51(69)58(75)64-33-42-25-24-41(55-38(3)65-36-80-55)30-52(42)79-29-27-63-56(73)47-20-8-9-21-48(47)66-57(74)49(22-10-11-26-62)67-59(76)50-23-13-28-68(50)53(72)31-40-17-12-16-39-14-4-6-18-45(39)40/h4-9,12,14-21,24-25,30,36-37,44,49-51,54,71H,10-11,13,22-23,26-29,31-35,62H2,1-3H3,(H,63,73)(H,64,75)(H,66,74)(H,67,76)/t44-,49+,50+,51+,54+/m1/s1

Standard InChI Key:  CHPPXVHKCHZTIK-ZDSJKMSPSA-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: 1104.34

Molecular Weight (Monoisotopic): 1103.4939

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