ID: ALA1408808

Max Phase: Preclinical

Molecular Formula: C42H69NaO11

Molecular Weight: 751.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)[C@@]4(CC[C@](C)(C5CC[C@@](O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+]

Standard InChI:  InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/q;+1/p-1/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,36?,37?,39-,40+,41?,42-;/m1./s1

Standard InChI Key:  YPZYGIQXBGHDBH-OYYAPWACSA-M

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: 751.01

Molecular Weight (Monoisotopic): 750.4918

AlogP: 6.19

#Rotatable Bonds: 12

Polar Surface Area: 161.21

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.45

CX Basic pKa:

CX LogP: 7.51

CX LogD: 4.66

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays