ID: ALA4789627

Max Phase: Preclinical

Molecular Formula: C44H70N4O3S

Molecular Weight: 735.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCS[C@H]1C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1

Standard InChI:  InChI=1S/C44H70N4O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-52-37-32-38(48(33-37)43(51)40(44(3,4)5)47-41(49)34(2)45-6)42(50)46-39(35-27-22-20-23-28-35)36-29-24-21-25-30-36/h20-25,27-30,34,37-40,45H,7-19,26,31-33H2,1-6H3,(H,46,50)(H,47,49)/t34-,37-,38-,40+/m0/s1

Standard InChI Key:  QHXMPMCBVYQXSW-VFKMKPCQSA-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: 735.14

Molecular Weight (Monoisotopic): 734.5169

AlogP: 9.22

#Rotatable Bonds: 24

Polar Surface Area: 90.54

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.35

CX Basic pKa: 8.60

CX LogP: 10.11

CX LogD: 8.88

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.13

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