ID: ALA2179463

Max Phase: Preclinical

Molecular Formula: C198H194F156N26P26

Molecular Weight: 2937.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc[n+](-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(-[n+]7ccc(-c8cc[n+](-c9cc(C[n+]%10ccc(-c%11cc[n+](Cc%12cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)c%12)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](Cc%12cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](CC)cc%14)cc%13)c%12)cc%11)cc%10)c9)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C198H194N26.26F6P/c1-9-155-17-115-222(116-18-155)196-67-113-221(114-68-196)150-167-131-165(148-212-95-45-185(46-96-212)178-31-81-205(16-8)82-32-178)130-166(132-167)149-216-103-53-189(54-104-216)193-61-111-220(112-62-193)154-171-134-170(153-219-109-59-192(60-110-219)188-51-101-215(102-52-188)147-164-128-160(143-210-91-41-183(42-92-210)176-27-77-203(14-6)78-28-176)123-161(129-164)144-211-93-43-184(44-94-211)177-29-79-204(15-7)80-30-177)137-198(138-171)224-119-65-195(66-120-224)194-63-117-223(118-64-194)197-135-168(151-217-105-55-190(56-106-217)186-47-97-213(98-48-186)145-162-124-156(139-206-83-33-179(34-84-206)172-19-69-199(10-2)70-20-172)121-157(125-162)140-207-85-35-180(36-86-207)173-21-71-200(11-3)72-22-173)133-169(136-197)152-218-107-57-191(58-108-218)187-49-99-214(100-50-187)146-163-126-158(141-208-87-37-181(38-88-208)174-23-73-201(12-4)74-24-174)122-159(127-163)142-209-89-39-182(40-90-209)175-25-75-202(13-5)76-26-175;26*1-7(2,3,4,5)6/h17-138H,9-16,139-154H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+26;26*-1

Standard InChI Key:  MIDPLAMGMZXRIW-UHFFFAOYSA-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: 2937.91

Molecular Weight (Monoisotopic): 2935.5837

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Asaftei S, Huskens D, Schols D..  (2012)  HIV-1 X4 activities of polycationic "viologen" based dendrimers by interaction with the chemokine receptor CXCR4: study of structure-activity relationship.,  55  (23): [PMID:23157587] [10.1021/jm301337y]

Source

Source(1):

• Scientific Literature