ID: ALA4758982

Max Phase: Preclinical

Molecular Formula: C71H124F2N10O6S2

Molecular Weight: 1315.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCSCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](N)CSCCCCCCCCCCCCCCCCCC)CCC1

Standard InChI:  InChI=1S/C71H124F2N10O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48-90-50-45-77-65(85)62-40-36-46-82(62)67(87)60(39-35-44-78-70(75)76)80-69(89)71(42-38-43-71)81-66(86)63-41-37-47-83(63)68(88)61(53-56-51-57(72)54-58(73)52-56)79-64(84)59(74)55-91-49-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,54,59-63H,3-50,53,55,74H2,1-2H3,(H,77,85)(H,79,84)(H,80,89)(H,81,86)(H4,75,76,78)/t59-,60-,61-,62-,63-/m0/s1

Standard InChI Key:  FLEHNZHPKJVWGD-DYYFIOKNSA-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: 1315.97

Molecular Weight (Monoisotopic): 1314.9115

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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