ID: ALA4592401

Max Phase: Preclinical

Molecular Formula: C39H42O19S

Molecular Weight: 846.81

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1

Standard InChI:  InChI=1S/C39H42O19S/c1-15-38(52)32(48)24-19(6-4-8-21(24)40)30(46)36(38,13-17(56-15)10-11-55-35-28(45)26(43)27(44)29(58-35)34(50)51)59-37-14-18(12-23(42)54-3)57-16(2)39(37,53)33(49)25-20(31(37)47)7-5-9-22(25)41/h4-9,15-18,26-29,35,40-41,43-45,52-53H,10-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,26+,27+,28-,29+,35-,36+,37+,38+,39+/m0/s1

Standard InChI Key:  LCLNCYJYRZHLDP-MADLVQMOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 846.81

Molecular Weight (Monoisotopic): 846.2041

AlogP: -0.55

#Rotatable Bonds: 9

Polar Surface Area: 310.41

Molecular Species: ACID

HBA: 19

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: 0.46

CX LogD: -3.12

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.15

Np Likeness Score: 1.15

References

1. He X, Wang Y, Luo RH, Yang LM, Wang L, Guo D, Yang J, Deng Y, Zheng YT, Huang SX..  (2019)  Dimeric Pyranonaphthoquinone Glycosides with Anti-HIV and Cytotoxic Activities from a Soil-Derived Streptomyces.,  82  (7): [PMID:31310115] [10.1021/acs.jnatprod.9b00022]

Source

Source(1):

• Scientific Literature