ID: ALA5189254

Max Phase: Preclinical

Molecular Formula: C44H47ClN6O7

Molecular Weight: 807.35

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCCCCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C44H47ClN6O7/c1-43(2)41(44(3,4)42(43)58-28-16-15-26(23-46)31(45)22-28)49-36(53)25-13-14-27-24-50(38(55)30(27)21-25)20-9-7-5-6-8-19-47-32-12-10-11-29-35(32)40(57)51(39(29)56)33-17-18-34(52)48-37(33)54/h10-16,21-22,33,41-42,47H,5-9,17-20,24H2,1-4H3,(H,49,53)(H,48,52,54)/t33?,41-,42-

Standard InChI Key:  CFDUOQKEQOKRED-PWAVPMHXSA-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: 807.35

Molecular Weight (Monoisotopic): 806.3195

AlogP: 6.24

#Rotatable Bonds: 14

Polar Surface Area: 178.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 2.17

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: -0.52

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