ID: ALA446129

Max Phase: Preclinical

Molecular Formula: C43H55NO5

Molecular Weight: 665.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@H]1Cc2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O

Standard InChI:  InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)/b16-11+,23-12+/t24-,30+,31-,32-,34+,36+,41-,42-,43+/m0/s1

Standard InChI Key:  WCAKZBQMVHYHED-XWOVQGDBSA-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: 665.92

Molecular Weight (Monoisotopic): 665.4080

AlogP: 8.54

#Rotatable Bonds: 4

Polar Surface Area: 91.92

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 7.23

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.17

Np Likeness Score: 2.99

References

1. Singh SB, Ondeyka JG, Jayasuriya H, Zink DL, Ha SN, Dahl-Roshak A, Greene J, Kim JA, Smith MM, Shoop W, Tkacz JS..  (2004)  Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships.,  67  (9): [PMID:15387649] [10.1021/np0498455]

Source

Source(1):

• Scientific Literature