ID: ALA1344034

Max Phase: Preclinical

Molecular Formula: C34H50N4O9S

Molecular Weight: 690.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1

Standard InChI Key:  LCOSSHYAIKTVFM-VKRCEVIMSA-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: 690.86

Molecular Weight (Monoisotopic): 690.3299

AlogP: 1.58

#Rotatable Bonds: 21

Polar Surface Area: 225.58

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.56

CX Basic pKa: 8.49

CX LogP: -1.13

CX LogD: -1.16

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: 0.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays