ID: ALA4757749

Max Phase: Preclinical

Molecular Formula: C38H49N5O5S

Molecular Weight: 687.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCS)C(C)(C)C

Standard InChI:  InChI=1S/C38H49N5O5S/c1-25(39-5)34(44)42-33(38(2,3)4)37(47)43-24-30(48-29-14-10-7-11-15-29)23-32(43)36(46)41-31(35(45)40-20-21-49)22-26-16-18-28(19-17-26)27-12-8-6-9-13-27/h6-19,25,30-33,39,49H,20-24H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)/t25-,30-,31-,32-,33+/m0/s1

Standard InChI Key:  ATAAVQVIDDPTBH-RZZNKBPGSA-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: 687.91

Molecular Weight (Monoisotopic): 687.3454

AlogP: 3.61

#Rotatable Bonds: 14

Polar Surface Area: 128.87

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 8.59

CX LogP: 3.92

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.02

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