ID: ALA4170542

Max Phase: Preclinical

Molecular Formula: C27H39N5

Molecular Weight: 433.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1C

Standard InChI:  InChI=1S/C27H39N5/c1-19-16-32(17-20(2)31(19)4)25-11-6-9-22-15-29-23(14-24(22)25)18-30(3)26-12-5-8-21-10-7-13-28-27(21)26/h6-7,9-11,13,19-20,23,26,29H,5,8,12,14-18H2,1-4H3/t19-,20+,23-,26+/m1/s1

Standard InChI Key:  FCAYYYOYGBMERK-XKCHLWDXSA-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: 433.64

Molecular Weight (Monoisotopic): 433.3205

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 34.64

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 4.17

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.80

Np Likeness Score: -0.34

References

1. Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC..  (2018)  Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties.,  61  (16): [PMID:30052039] [10.1021/acs.jmedchem.8b00450]

Source

Source(1):

• Scientific Literature