ID: ALA1697854

Max Phase: Phase

Molecular Formula: C34H35N3O10

Molecular Weight: 645.67

Molecule Type: Small molecule

Representations

Synonyms (2): RP 22,050 | RP-22050
Synonyms from Alternative Forms(2):

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1

Standard InChI Key:  FBTUMDXHSRTGRV-ALTNURHMSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 645.67

Molecular Weight (Monoisotopic): 645.2322

AlogP: 2.25

#Rotatable Bonds: 6

Polar Surface Area: 210.23

Molecular Species: BASE

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.20

CX Basic pKa: 9.37

CX LogP: 2.67

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: 1.00

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

2. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R..  (2004)  [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].,  28  (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]

3. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(2):

• Scientific Literature
• WHO Anatomical Therapeutic Chemical Classification