ID: ALA4645325

Max Phase: Preclinical

Molecular Formula: C28H37Cl2N7O

Molecular Weight: 558.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNC(=O)C(C)C)C4)C3)cnc12

Standard InChI:  InChI=1S/C28H37Cl2N7O/c1-17(2)28(38)31-9-11-35-10-5-6-20(14-35)21-15-36(16-21)25-13-32-26-18(3)34-37(27(26)33-25)19(4)23-8-7-22(29)12-24(23)30/h7-8,12-13,17,19-21H,5-6,9-11,14-16H2,1-4H3,(H,31,38)/t19-,20+/m1/s1

Standard InChI Key:  CAMWZEJZATYASI-UXHICEINSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.56

Molecular Weight (Monoisotopic): 557.2437

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 79.18

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 4.61

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.32

References

1. Robles O, Jackson JJ, Marshall L, Talay O, Chian D, Cutler G, Diokno R, Hu DX, Jacobson S, Karbarz E, Kassner PD, Ketcham JM, McKinnell J, Meleza C, Reilly MK, Riegler E, Shunatona HP, Wadsworth A, Younai A, Brockstedt DG, Wustrow DJ, Zibinsky M..  (2020)  Novel Piperidinyl-Azetidines as Potent and Selective CCR4 Antagonists Elicit Antitumor Response as a Single Agent and in Combination with Checkpoint Inhibitors.,  63  (15): [PMID:32667798] [10.1021/acs.jmedchem.0c00988]

Source

Source(1):

• Scientific Literature