ID: ALA5205810

Max Phase: Preclinical

Molecular Formula: C42H43ClN6O7

Molecular Weight: 779.29

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C42H43ClN6O7/c1-41(2)39(42(3,4)40(41)56-26-14-13-24(21-44)29(43)20-26)47-34(51)23-11-12-25-22-48(36(53)28(25)19-23)18-7-5-6-17-45-30-10-8-9-27-33(30)38(55)49(37(27)54)31-15-16-32(50)46-35(31)52/h8-14,19-20,31,39-40,45H,5-7,15-18,22H2,1-4H3,(H,47,51)(H,46,50,52)/t31?,39-,40-

Standard InChI Key:  AVEIGDFDRPVARJ-LLUWIFRESA-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: 779.29

Molecular Weight (Monoisotopic): 778.2882

AlogP: 5.46

#Rotatable Bonds: 12

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: 2.26

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.16

Np Likeness Score: -0.54

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