ID: ALA4472979

Max Phase: Preclinical

Molecular Formula: C30H39ClN6O4S2

Molecular Weight: 647.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1

Standard InChI:  InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)

Standard InChI Key:  FWBBCSKXUXMTJY-UHFFFAOYSA-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: 647.27

Molecular Weight (Monoisotopic): 646.2163

AlogP: 4.50

#Rotatable Bonds: 12

Polar Surface Area: 124.60

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.05

CX LogP: 3.90

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.33

References

1. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B..  (2019)  Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction.,  163  [PMID:30562696] [10.1016/j.ejmech.2018.12.018]

2. Cheng J, Li Y, Wang X, Dong G, Sheng C..  (2020)  Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer.,  63  (14): [PMID:32603594] [10.1021/acs.jmedchem.0c00929]

Source

Source(1):

• Scientific Literature