ID: ALA4784842

Max Phase: Preclinical

Molecular Formula: C30H26N8O4S

Molecular Weight: 594.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C30H26N8O4S/c1-2-42-30-33-26-9-5-8-25(29(39)32-21-14-16-22(17-15-21)43(31,40)41)27(26)38(30)18-19-10-12-20(13-11-19)23-6-3-4-7-24(23)28-34-36-37-35-28/h3-17H,2,18H2,1H3,(H,32,39)(H2,31,40,41)(H,34,35,36,37)

Standard InChI Key:  DWUXSPZVCYDPOS-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: 594.66

Molecular Weight (Monoisotopic): 594.1798

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 170.77

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.66

CX LogP: 4.72

CX LogD: 3.12

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.56

References

1. Chen X,Yang X,Mao F,Wei J,Xu Y,Li B,Zhu J,Ni S,Jia L,Li J.  (2021)  Development of novel benzimidazole-derived neddylation inhibitors for suppressing tumor growth invitro and invivo.,  210  [PMID:33129593] [10.1016/j.ejmech.2020.112964]

Source

Source(1):

• Scientific Literature