ID: ALA3622476

Max Phase: Preclinical

Molecular Formula: C61H91NO20

Molecular Weight: 1158.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(CO)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)O

Standard InChI:  InChI=1S/C61H91NO20/c1-27-14-17-42(78-47-25-59(10,71)54(35(9)77-47)62-58(70)73-13)28(2)19-37-20-36(26-63)31(5)24-61(37)56(68)48(57(69)82-61)55(67)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(66)32(6)74-46)79-44-22-41(65)53(34(8)76-44)81-45-21-40(64)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,63-66,68,71H,17-18,21-26H2,1-13H3,(H,62,70)/b27-14+,28-19+/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1

Standard InChI Key:  SPSJROOGUDRAFL-GGYAFDJOSA-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: 1158.39

Molecular Weight (Monoisotopic): 1157.6134

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. Cruz PG, Fribley AM, Miller JR, Larsen MJ, Schultz PJ, Jacob RT, Tamayo-Castillo G, Kaufman RJ, Sherman DH..  (2015)  Novel Lobophorins Inhibit Oral Cancer Cell Growth and Induce Atf4- and Chop-Dependent Cell Death in Murine Fibroblasts.,  6  (8): [PMID:26288688] [10.1021/acsmedchemlett.5b00127]

Source

Source(1):

• Scientific Literature