ID: ALA5204661

Max Phase: Preclinical

Molecular Formula: C40H46N8O10

Molecular Weight: 798.85

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)COC(=O)c1c2ccccc2cc2ccccc12

Standard InChI:  InChI=1S/C40H46N8O10/c1-23(2)16-31(46-34(51)18-24-13-14-33(50)32(17-24)48(56)57)38(54)47-30(12-7-15-43-40(41)42)37(53)45-21-35(52)44-20-27(49)22-58-39(55)36-28-10-5-3-8-25(28)19-26-9-4-6-11-29(26)36/h3-6,8-11,13-14,17,19,23,30-31,50H,7,12,15-16,18,20-22H2,1-2H3,(H,44,52)(H,45,53)(H,46,51)(H,47,54)(H4,41,42,43)/t30-,31-/m0/s1

Standard InChI Key:  QUTBTFSMOGGFBI-CONSDPRKSA-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: 798.85

Molecular Weight (Monoisotopic): 798.3337

AlogP: 2.09

#Rotatable Bonds: 20

Polar Surface Area: 285.04

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.74

CX Basic pKa: 11.57

CX LogP: 2.13

CX LogD: 2.05

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.01

Np Likeness Score: -0.27

References

1. Hua D, Wu X..  (2022)  Small-molecule inhibitors targeting small ubiquitin-like modifier pathway for the treatment of cancers and other diseases.,  233  [PMID:35247754] [10.1016/j.ejmech.2022.114227]

Source

Source(1):

• Scientific Literature