ID: ALA5198964

Max Phase: Preclinical

Molecular Formula: C45H49ClN6O7

Molecular Weight: 821.38

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCCCCCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C45H49ClN6O7/c1-44(2)42(45(3,4)43(44)59-29-17-16-27(24-47)32(46)23-29)50-37(54)26-14-15-28-25-51(39(56)31(28)22-26)21-10-8-6-5-7-9-20-48-33-13-11-12-30-36(33)41(58)52(40(30)57)34-18-19-35(53)49-38(34)55/h11-17,22-23,34,42-43,48H,5-10,18-21,25H2,1-4H3,(H,50,54)(H,49,53,55)/t34?,42-,43-

Standard InChI Key:  ABJNHNWUFPUUNP-VYSNCFGESA-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: 821.38

Molecular Weight (Monoisotopic): 820.3351

AlogP: 6.63

#Rotatable Bonds: 15

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: 2.18

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: -0.51

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