ID: ALA3622475

Max Phase: Preclinical

Molecular Formula: C54H78N2O17

Molecular Weight: 1027.21

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](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/C54H78N2O17/c1-24-13-16-37(70-41-23-52(10,56(64)65)47(32(9)69-41)55-51(63)66-12)26(3)19-33-18-25(2)29(6)22-54(33)49(61)42(50(62)73-54)48(60)53(11)35(24)15-14-34-43(53)27(4)17-28(5)46(34)72-40-21-38(45(59)31(8)68-40)71-39-20-36(57)44(58)30(7)67-39/h13-15,18-19,27-41,43-47,57-59,61H,16-17,20-23H2,1-12H3,(H,55,63)/b24-13+,26-19+/t27-,28-,29+,30-,31-,32+,33-,34-,35-,36+,37-,38+,39-,40-,41-,43+,44-,45-,46-,47-,52-,53+,54-/m0/s1

Standard InChI Key:  CZNFTPRZWJXQTE-TVVZDBQFSA-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: 1027.21

Molecular Weight (Monoisotopic): 1026.5300

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]

2. Schinke C, Martins T, Queiroz SCN, Melo IS, Reyes FGR..  (2017)  Antibacterial Compounds from Marine Bacteria, 2010-2015.,  80  (4): [PMID:28362500] [10.1021/acs.jnatprod.6b00235]

Source

Source(1):

• Scientific Literature