ID: ALA4213474

Max Phase: Preclinical

Molecular Formula: C38H46O12S

Molecular Weight: 726.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)[C@@H]([C@H](S[C@H]2[C@H]3[C@H](O)[C@@]5(C)O[C@@]67/C(=C(/O)CC[C@H](C)C(=O)[C@H]26)C(=O)O[C@@]37C[C@@H]5C)CC1=O)[C@@H]4O

Standard InChI:  InChI=1S/C38H46O12S/c1-14-7-9-18(39)22-31-36(48-32(22)45)12-16(3)34(5,47-31)29(43)24(36)21(11-20(14)41)51-28-25-27(42)15(2)8-10-19(40)23-33(46)49-37-13-17(4)35(6,30(44)26(28)37)50-38(23,25)37/h14-17,21,24-26,28-30,40,43-44H,7-13H2,1-6H3/b23-19+/t14-,15-,16-,17-,21+,24-,25+,26-,28+,29-,30-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  BLRWQXKFGMPIAD-AWVMFUIHSA-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: 3.05

#Rotatable Bonds: 2

Polar Surface Area: 182.96

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.19

CX Basic pKa:

CX LogP: 2.90

CX LogD: 2.89

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.28

Np Likeness Score: 1.74

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