ID: ALA3577425

Max Phase: Preclinical

Molecular Formula: C26H46N4O4

Molecular Weight: 478.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C

Standard InChI:  InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18?,19-,20+,21?,26?/m0/s1

Standard InChI Key:  MARJTHQRTDYWGB-HPIYHLJDSA-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: 478.68

Molecular Weight (Monoisotopic): 478.3519

AlogP: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 133.55

Molecular Species: ZWITTERION

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.60

CX Basic pKa: 10.21

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: 0.65

References

1. Halland N, Brönstrup M, Czech J, Czechtizky W, Evers A, Follmann M, Kohlmann M, Schiell M, Kurz M, Schreuder HA, Kallus C..  (2015)  Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) from Natural Product Anabaenopeptin.,  58  (11): [PMID:25990761] [10.1021/jm501840b]

Source

Source(1):

• Scientific Literature