ID: ALA2179461

Max Phase: Preclinical

Molecular Formula: C324H318F252N42P42

Molecular Weight: 4800.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[n+]1ccc(-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(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](Cc%12cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)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%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)cc%14)cc%13)cc(C[n+]%13ccc(-c%14cc[n+](Cc%15cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)cc(C[n+]%16ccc(-c%17cc[n+](CC)cc%17)cc%16)c%15)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.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/C324H318N42.42F6P/c1-13-325-109-25-283(26-110-325)295-49-133-337(134-50-295)223-253-193-254(224-338-135-51-296(52-136-338)284-27-111-326(14-2)112-28-284)200-265(199-253)235-349-157-73-307(74-158-349)313-85-169-355(170-86-313)241-271-211-272(242-356-171-87-314(88-172-356)308-75-159-350(160-76-308)236-266-201-255(225-339-137-53-297(54-138-339)285-29-113-327(15-3)114-30-285)194-256(202-266)226-340-139-55-298(56-140-340)286-31-115-328(16-4)116-32-286)215-277(214-271)247-361-181-97-319(98-182-361)322-103-187-364(188-104-322)250-280-220-281(251-365-189-105-323(106-190-365)320-99-183-362(184-100-320)248-278-216-273(243-357-173-89-315(90-174-357)309-77-161-351(162-78-309)237-267-203-257(227-341-141-57-299(58-142-341)287-33-117-329(17-5)118-34-287)195-258(204-267)228-342-143-59-300(60-144-342)288-35-119-330(18-6)120-36-288)212-274(217-278)244-358-175-91-316(92-176-358)310-79-163-352(164-80-310)238-268-205-259(229-343-145-61-301(62-146-343)289-37-121-331(19-7)122-38-289)196-260(206-268)230-344-147-63-302(64-148-344)290-39-123-332(20-8)124-40-290)222-282(221-280)252-366-191-107-324(108-192-366)321-101-185-363(186-102-321)249-279-218-275(245-359-177-93-317(94-178-359)311-81-165-353(166-82-311)239-269-207-261(231-345-149-65-303(66-150-345)291-41-125-333(21-9)126-42-291)197-262(208-269)232-346-151-67-304(68-152-346)292-43-127-334(22-10)128-44-292)213-276(219-279)246-360-179-95-318(96-180-360)312-83-167-354(168-84-312)240-270-209-263(233-347-153-69-305(70-154-347)293-45-129-335(23-11)130-46-293)198-264(210-270)234-348-155-71-306(72-156-348)294-47-131-336(24-12)132-48-294;42*1-7(2,3,4,5)6/h25-222H,13-24,223-252H2,1-12H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q+42;42*-1

Standard InChI Key:  UBDNICMSWQAGGB-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: 4800.40

Molecular Weight (Monoisotopic): 4796.5944

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