ID: ALA4212993

Max Phase: Preclinical

Molecular Formula: C38H46O12S

Molecular Weight: 726.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC/C(O)=C2/C(=O)O[C@]34C[C@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@@H](S[C@H]1[C@H]2[C@H](O)[C@@]3(C)O[C@@]67/C(=C(/O)CC[C@H](C)C(=O)[C@H]16)C(=O)O[C@@]27C[C@@H]3C)[C@H]4[C@@H]5O

Standard InChI:  InChI=1S/C38H46O12S/c1-13-7-9-17(39)19-31(45)47-35-11-15(3)33(5)29(43)23(35)27(21(25(13)41)37(19,35)49-33)51-28-22-26(42)14(2)8-10-18(40)20-32(46)48-36-12-16(4)34(6,30(44)24(28)36)50-38(20,22)36/h13-16,21-24,27-30,39-40,43-44H,7-12H2,1-6H3/b19-17+,20-18+/t13-,14-,15-,16-,21+,22+,23-,24-,27+,28+,29-,30-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  COKOHIJJDUBFRH-PVCXGUDVSA-N

Molecule Features

Natural Product: Yes

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: 726.84

Molecular Weight (Monoisotopic): 726.2710

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 186.12

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.82

CX Basic pKa:

CX LogP: 2.57

CX LogD: 2.56

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.30

Np Likeness Score: 1.13

References

1. Huang H, Song Y, Li X, Wang X, Ling C, Qin X, Zhou Z, Li Q, Wei X, Ju J..  (2018)  Abyssomicin Monomers and Dimers from the Marine-Derived Streptomyces koyangensis SCSIO 5802.,  81  (8): [PMID:30070834] [10.1021/acs.jnatprod.8b00448]

Source

Source(1):

• Scientific Literature