ID: ALA4795487

Max Phase: Preclinical

Molecular Formula: C34H36N6O6

Molecular Weight: 624.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1

Standard InChI:  InChI=1S/C34H36N6O6/c1-4-43-33-35-29-16-10-15-28(32(41)44-22(2)45-34(42)46-25-11-6-5-7-12-25)30(29)40(33)21-23-17-19-24(20-18-23)26-13-8-9-14-27(26)31-36-37-38-39(31)3/h8-10,13-20,22,25H,4-7,11-12,21H2,1-3H3

Standard InChI Key:  IOJGTJDSQIZYEO-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: 624.70

Molecular Weight (Monoisotopic): 624.2696

AlogP: 6.33

#Rotatable Bonds: 10

Polar Surface Area: 132.48

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 7.66

CX LogD: 7.66

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.74

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