ID: ALA3085545

Max Phase: Preclinical

Molecular Formula: C43H58NNaO7

Molecular Weight: 701.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCc1c2c(cc3c4c([nH]c13)[C@@]1(C)[C@@H](CC[C@@H]3[C@]1(C)CC[C@]1(O)O[C@H]([C@H](O)[C@H](C)C(=O)[O-])C[C@@]31C)C4)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]2O.[Na+]

Standard InChI:  InChI=1S/C43H59NO7.Na/c1-21(2)11-13-24-31-25(28-19-38(4,5)51-39(6,7)32(28)35(31)46)18-26-27-17-23-12-14-30-40(8,42(23,10)36(27)44-33(24)26)15-16-43(49)41(30,9)20-29(50-43)34(45)22(3)37(47)48;/h11,18-19,22-23,29-30,32,34-35,44-46,49H,12-17,20H2,1-10H3,(H,47,48);/q;+1/p-1/t22-,23-,29-,30+,32+,34+,35+,40-,41-,42+,43-;/m0./s1

Standard InChI Key:  ROMZIPGTRBKYFR-UWDDLTFISA-M

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: 701.95

Molecular Weight (Monoisotopic): 701.4292

AlogP: 7.52

#Rotatable Bonds: 5

Polar Surface Area: 132.24

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.33

CX Basic pKa:

CX LogP: 6.61

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.20

Np Likeness Score: 3.01

References

1. Ondeyka JG, Byrne K, Vesey D, Zink DL, Shoop WL, Goetz MA, Singh SB..  (2003)  Nodulisporic acids C, C1, and C2: a series of D-ring-opened nodulisporic acids from the fungus Nodulisporium sp.,  66  (1): [PMID:12542359] [10.1021/np020339u]

Source

Source(1):

• Scientific Literature