ID: ALA5178724

Max Phase: Preclinical

Molecular Formula: C47H53ClN6O11

Molecular Weight: 913.42

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCOCCOCCOCCOCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C47H53ClN6O11/c1-46(2)44(47(3,4)45(46)65-31-11-10-29(26-49)34(48)25-31)52-39(56)28-8-9-30-27-53(41(58)33(30)24-28)15-17-62-19-21-64-23-22-63-20-18-61-16-14-50-35-7-5-6-32-38(35)43(60)54(42(32)59)36-12-13-37(55)51-40(36)57/h5-11,24-25,36,44-45,50H,12-23,27H2,1-4H3,(H,52,56)(H,51,55,57)/t36?,44-,45-

Standard InChI Key:  UKRUCGAVOHGKSI-VHALIHPCSA-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: 913.42

Molecular Weight (Monoisotopic): 912.3461

AlogP: 4.36

#Rotatable Bonds: 21

Polar Surface Area: 214.93

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 1.29

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.10

Np Likeness Score: -0.59

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature