ID: ALA4777327

Max Phase: Preclinical

Molecular Formula: C33H38N8O2

Molecular Weight: 578.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1nc2cccc(C(=O)NCCCNC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C33H38N8O2/c1-2-43-33-36-29-15-8-14-28(32(42)35-21-9-20-34-25-10-4-3-5-11-25)30(29)41(33)22-23-16-18-24(19-17-23)26-12-6-7-13-27(26)31-37-39-40-38-31/h6-8,12-19,25,34H,2-5,9-11,20-22H2,1H3,(H,35,42)(H,37,38,39,40)

Standard InChI Key:  LRANGQLYJNJHNR-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: 578.72

Molecular Weight (Monoisotopic): 578.3118

AlogP: 5.37

#Rotatable Bonds: 12

Polar Surface Area: 122.64

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 10.67

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.14

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