ID: ALA4106241

Max Phase: Preclinical

Molecular Formula: C46H79N3O15S

Molecular Weight: 946.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C46H79N3O15S/c1-41(2)28-12-17-44(6)29(43(28,5)15-13-30(41)64-40-37(57)36(56)35(55)27(21-50)63-40)19-26(51)34-23(11-16-45(34,44)7)46(8,62)18-14-31(42(3,4)61)65-22-25(38(58)48-20-33(53)54)49-32(52)10-9-24(47)39(59)60/h23-31,34-37,40,50-51,55-57,61-62H,9-22,47H2,1-8H3,(H,48,58)(H,49,52)(H,53,54)(H,59,60)/t23-,24-,25-,26+,27+,28-,29+,30-,31?,34-,35+,36-,37+,40-,43-,44+,45+,46-/m0/s1

Standard InChI Key:  IMBKMQHOHNTZRB-SHXYBYRDSA-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: 946.21

Molecular Weight (Monoisotopic): 945.5232

AlogP: 1.11

#Rotatable Bonds: 19

Polar Surface Area: 318.89

Molecular Species: ZWITTERION

HBA: 15

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.80

CX Basic pKa: 9.31

CX LogP: -2.68

CX LogD: -5.92

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: 2.04

References

1. Li L, Chen X, Zhou J, Zhong D..  (2012)  In vitro studies on the oxidative metabolism of 20(s)-ginsenoside Rh2 in human, monkey, dog, rat, and mouse liver microsomes, and human liver s9.,  40  (10): [PMID:22829543] [10.1124/dmd.112.046995]

Source

Source(1):

• Scientific Literature