ID: ALA3799441

Max Phase: Preclinical

Molecular Formula: C27H38N4O5S

Molecular Weight: 530.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1CC

Standard InChI:  InChI=1S/C27H38N4O5S/c1-6-9-31(5)14-23-18(7-2)12-22(37-23)27-29-26(30-36-27)20-10-17(4)25(19(8-3)11-20)35-16-21(33)13-28-24(34)15-32/h10-12,21,32-33H,6-9,13-16H2,1-5H3,(H,28,34)/t21-/m0/s1

Standard InChI Key:  YXJLBZSOQPOXSH-NRFANRHFSA-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: 530.69

Molecular Weight (Monoisotopic): 530.2563

AlogP: 3.59

#Rotatable Bonds: 14

Polar Surface Area: 120.95

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 8.81

CX LogP: 4.58

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.17

References

1. Lescop C, Müller C, Mathys B, Birker M, de Kanter R, Kohl C, Hess P, Nayler O, Rey M, Sieber P, Steiner B, Weller T, Bolli MH..  (2016)  Novel S1P1 receptor agonists - Part 4: Alkylaminomethyl substituted aryl head groups.,  116  [PMID:27061986] [10.1016/j.ejmech.2016.03.048]

Source

Source(1):

• Scientific Literature