ID: ALA4175080

Max Phase: Preclinical

Molecular Formula: C32H39N3O5

Molecular Weight: 545.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1

Standard InChI:  InChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)34-18-14-25(15-19-34)23-39-29-7-5-6-26(20-29)22-35(21-24-12-16-33-17-13-24)30(36)27-8-10-28(38-4)11-9-27/h5-13,16-17,20,25H,14-15,18-19,21-23H2,1-4H3

Standard InChI Key:  CJERIKXMMZAWJR-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: 545.68

Molecular Weight (Monoisotopic): 545.2890

AlogP: 5.96

#Rotatable Bonds: 9

Polar Surface Area: 81.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.02

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.33

References

1. Wei C, Bajpai R, Sharma H, Heitmeier M, Jain AD, Matulis SM, Nooka AK, Mishra RK, Hruz PW, Schiltz GE, Shanmugam M..  (2017)  Development of GLUT4-selective antagonists for multiple myeloma therapy.,  139  [PMID:28837922] [10.1016/j.ejmech.2017.08.029]

Source

Source(1):

• Scientific Literature