ID: ALA5204437

Max Phase: Preclinical

Molecular Formula: C40H39ClN6O7

Molecular Weight: 751.24

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C40H39ClN6O7/c1-39(2)37(40(3,4)38(39)54-24-12-11-22(19-42)27(41)18-24)45-32(49)21-9-10-23-20-46(34(51)26(23)17-21)16-6-15-43-28-8-5-7-25-31(28)36(53)47(35(25)52)29-13-14-30(48)44-33(29)50/h5,7-12,17-18,29,37-38,43H,6,13-16,20H2,1-4H3,(H,45,49)(H,44,48,50)/t29?,37-,38-

Standard InChI Key:  LZLNZRASVFBVRQ-YDGCRVERSA-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: 751.24

Molecular Weight (Monoisotopic): 750.2569

AlogP: 4.68

#Rotatable Bonds: 10

Polar Surface Area: 178.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.30

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.20

Np Likeness Score: -0.58

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