ID: ALA3622474

Max Phase: Preclinical

Molecular Formula: C61H90N2O20

Molecular Weight: 1171.38

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(C)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]

Standard InChI:  InChI=1S/C61H90N2O20/c1-27-15-18-42(79-47-26-59(11,63(71)72)54(36(10)78-47)62-58(70)74-14)29(3)21-37-20-28(2)32(6)25-61(37)56(68)48(57(69)83-61)55(67)60(12)39(27)17-16-38-49(60)30(4)19-31(5)51(38)81-46-24-43(50(66)33(7)75-46)80-44-23-41(65)53(35(9)77-44)82-45-22-40(64)52(73-13)34(8)76-45/h15-17,20-21,30-47,49-54,64-66,68H,18-19,22-26H2,1-14H3,(H,62,70)/b27-15+,29-21+/t30-,31-,32+,33-,34-,35-,36+,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:  VNEDUSXJHPXRMO-BVLYCQCASA-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: 1171.38

Molecular Weight (Monoisotopic): 1170.6087

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