ID: ALA5203464

Max Phase: Preclinical

Molecular Formula: C49H61N7O7

Molecular Weight: 860.07

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)c(-c4ccc(N5CCN(C)CC5)cc4)n3CCOCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21

Standard InChI:  InChI=1S/C49H61N7O7/c1-4-55-40-8-6-5-7-38(40)39-31-35(13-18-41(39)55)48-50-43(33-9-14-36(15-10-33)53-23-19-51(2)20-24-53)44(34-11-16-37(17-12-34)54-25-21-52(3)22-26-54)56(48)27-28-61-29-30-62-49-47(60)46(59)45(58)42(32-57)63-49/h5-18,31,42,45-47,49,57-60H,4,19-30,32H2,1-3H3/t42-,45-,46+,47-,49-/m1/s1

Standard InChI Key:  VFOINVLTYDERDW-AUZSFSLZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 860.07

Molecular Weight (Monoisotopic): 859.4632

AlogP: 4.35

#Rotatable Bonds: 14

Polar Surface Area: 144.32

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 8.14

CX LogP: 4.80

CX LogD: 3.66

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.12

Np Likeness Score: -0.24

References

1. Li ML, Yuan JM, Yuan H, Wu BH, Huang SL, Li QJ, Ou TM, Wang HG, Tan JH, Li D, Chen SB, Huang ZS..  (2022)  Design, Synthesis, and Evaluation of New Sugar-Substituted Imidazole Derivatives as Selective c-MYC Transcription Repressors Targeting the Promoter G-Quadruplex.,  65  (19.0): [PMID:36121464] [10.1021/acs.jmedchem.2c00467]

Source

Source(1):

• Scientific Literature