ID: ALA4634169

Max Phase: Preclinical

Molecular Formula: C26H35N5O6S

Molecular Weight: 545.66

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]1(C(=O)NCC2(N)C3CC4CC(C3)CC2C4)CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)CCO1

Standard InChI:  InChI=1S/C26H35N5O6S/c1-25(24(34)29-14-26(27)18-9-16-8-17(11-18)12-19(26)10-16)15-30(6-7-37-25)38(35,36)20-2-3-21(28-13-20)31-22(32)4-5-23(31)33/h2-3,13,16-19H,4-12,14-15,27H2,1H3,(H,29,34)/t16?,17?,18?,19?,25-,26?/m1/s1

Standard InChI Key:  ATTLLTNWPUGOFW-YLRAQJGGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 545.66

Molecular Weight (Monoisotopic): 545.2308

AlogP: 0.78

#Rotatable Bonds: 6

Polar Surface Area: 152.00

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: -0.06

CX LogD: -2.38

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -0.84

References

1. Nichols C, Ng J, Keshu A, Kelly G, Conte MR, Marber MS, Fraternali F, De Nicola GF..  (2020)  Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1β-IL1R and p38α-TAB1 Complexes.,  63  (14): [PMID:32543856] [10.1021/acs.jmedchem.0c00403]

Source

Source(1):

• Scientific Literature