ID: ALA3427045

Max Phase: Preclinical

Molecular Formula: C29H26N2O7

Molecular Weight: 514.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C29H26N2O7/c1-18(2)16-37-26-15-21(29(33)34)10-12-24(26)30-28(32)20-11-13-25(31(35)36)27(14-20)38-17-22-8-5-7-19-6-3-4-9-23(19)22/h3-15,18H,16-17H2,1-2H3,(H,30,32)(H,33,34)

Standard InChI Key:  LBRGEAGMONGALR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.53

Molecular Weight (Monoisotopic): 514.1740

AlogP: 6.31

#Rotatable Bonds: 10

Polar Surface Area: 128.00

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: 6.31

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.16

References

1. Jung KY, Wang H, Teriete P, Yap JL, Chen L, Lanning ME, Hu A, Lambert LJ, Holien T, Sundan A, Cosford ND, Prochownik EV, Fletcher S..  (2015)  Perturbation of the c-Myc-Max protein-protein interaction via synthetic α-helix mimetics.,  58  (7): [PMID:25734936] [10.1021/jm501440q]

Source

Source(1):

• Scientific Literature