ID: ALA1809039

Max Phase: Preclinical

Molecular Formula: C30H35N5O2

Molecular Weight: 497.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2

Standard InChI:  InChI=1S/C30H35N5O2/c1-32(2)15-16-34-19-21-18-27-25(24-11-8-12-26(34)28(21)24)17-22(29(36)33-13-6-7-14-33)20-35(27)30(37)31-23-9-4-3-5-10-23/h3-5,8-12,17,19,22,27H,6-7,13-16,18,20H2,1-2H3,(H,31,37)/t22-,27-/m1/s1

Standard InChI Key:  AXRCXUFFPRZXER-AJTFRIOCSA-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: 497.64

Molecular Weight (Monoisotopic): 497.2791

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 60.82

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa: 9.22

CX LogP: 3.35

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.57

Np Likeness Score: -0.69

References

1. Thoma G, Baenteli R, Lewis I, Jones D, Kovarik J, Streiff MB, Zerwes HG..  (2011)  Special ergolines efficiently inhibit the chemokine receptor CXCR3 in blood.,  21  (16): [PMID:21764306] [10.1016/j.bmcl.2011.06.070]

Source

Source(1):

• Scientific Literature