ID: ALA84054

Max Phase: Preclinical

Molecular Formula: C43H59NO6S2

Molecular Weight: 750.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)C[C@@H](NC(=O)Cc2ccccc2)C(=O)O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C43H59NO6S2/c1-39(2,3)29-21-27(22-30(36(29)47)40(4,5)6)51-43(13,14)52-28-23-31(41(7,8)9)37(32(24-28)42(10,11)12)50-35(46)25-33(38(48)49)44-34(45)20-26-18-16-15-17-19-26/h15-19,21-24,33,47H,20,25H2,1-14H3,(H,44,45)(H,48,49)/t33-/m1/s1

Standard InChI Key:  LGJQOMCSCMEKPW-MGBGTMOVSA-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: 750.08

Molecular Weight (Monoisotopic): 749.3784

AlogP: 10.31

#Rotatable Bonds: 11

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 11.14

CX LogD: 7.91

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 0.06

References

1. Meng CQ, Somers PK, Rachita CL, Holt LA, Hoong LK, Zheng XS, Simpson JE, Hill RR, Olliff LK, Kunsch C, Sundell CL, Parthasarathy S, Saxena U, Sikorski JA, Wasserman MA..  (2002)  Novel phenolic antioxidants as multifunctional inhibitors of inducible VCAM-1 expression for use in atherosclerosis.,  12  (18): [PMID:12182856] [10.1016/s0960-894x(02)00516-4]

Source

Source(1):

• Scientific Literature