ID: ALA4755167

Max Phase: Preclinical

Molecular Formula: C49H72N4O4

Molecular Weight: 781.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1

Standard InChI:  InChI=1S/C49H72N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-27-38-28-26-33-41(34-38)57-42-35-43(53(36-42)48(56)45(49(3,4)5)52-46(54)37(2)50-6)47(55)51-44(39-29-22-19-23-30-39)40-31-24-20-25-32-40/h19-20,22-26,28-34,37,42-45,50H,7-18,21,27,35-36H2,1-6H3,(H,51,55)(H,52,54)/t37-,42-,43-,45+/m0/s1

Standard InChI Key:  FVUATCQEHVLALU-KIFDVHALSA-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: 781.14

Molecular Weight (Monoisotopic): 780.5554

AlogP: 9.71

#Rotatable Bonds: 24

Polar Surface Area: 99.77

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.20

CX Basic pKa: 8.60

CX LogP: 11.17

CX LogD: 9.94

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.05

References

1. Micewicz ED,Nguyen C,Micewicz A,Waring AJ,McBride WH,Ruchala P.  (2019)  Position of lipidation influences anticancer activity of Smac analogs.,  29  (13): [PMID:31047753] [10.1016/j.bmcl.2019.04.041]

Source

Source(1):

• Scientific Literature