ID: ALA3920884

Max Phase: Preclinical

Molecular Formula: C169H274N54O48S7

Molecular Weight: 4054.85

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C169H274N54O48S7/c1-13-84(5)126-159(264)206-111(69-125(235)236)149(254)221-131(90(11)231)163(268)219-127(85(6)14-2)164(269)223-62-33-46-122(223)158(263)200-99(41-23-27-56-172)139(244)208-113(73-225)150(255)195-103(45-32-61-188-169(182)183)140(245)212-120-80-276-275-78-118-155(260)197-101(43-30-59-186-167(178)179)135(240)193-100(42-24-28-57-173)143(248)220-130(89(10)230)162(267)215-116(134(239)189-71-124(234)217-128(87(8)228)161(266)216-121(165(270)271)81-278-277-79-119(156(261)218-126)214-153(258)112(72-224)207-133(238)96(174)38-29-58-185-166(176)177)76-273-274-77-117(211-141(246)104(51-52-123(175)233)198-145(250)107(65-91-34-17-15-18-35-91)201-132(237)86(7)191-160(265)129(88(9)229)222-157(120)262)154(259)196-98(40-22-26-55-171)137(242)205-110(68-94-70-184-82-190-94)148(253)210-114(74-226)151(256)199-105(53-63-272-12)142(247)192-97(39-21-25-54-170)136(241)203-109(67-93-47-49-95(232)50-48-93)146(251)194-102(44-31-60-187-168(180)181)138(243)202-106(64-83(3)4)144(249)209-115(75-227)152(257)204-108(147(252)213-118)66-92-36-19-16-20-37-92/h15-20,34-37,47-50,70,82-90,96-122,126-131,224-232H,13-14,21-33,38-46,51-69,71-81,170-174H2,1-12H3,(H2,175,233)(H,184,190)(H,189,239)(H,191,265)(H,192,247)(H,193,240)(H,194,251)(H,195,255)(H,196,259)(H,197,260)(H,198,250)(H,199,256)(H,200,263)(H,201,237)(H,202,243)(H,203,241)(H,204,257)(H,205,242)(H,206,264)(H,207,238)(H,208,244)(H,209,249)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,258)(H,215,267)(H,216,266)(H,217,234)(H,218,261)(H,219,268)(H,220,248)(H,221,254)(H,222,262)(H,235,236)(H,270,271)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87+,88+,89+,90+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-,131-/m0/s1

Standard InChI Key:  GVRGDWHECZKHIP-ZMEDWUDSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4054.85

Molecular Weight (Monoisotopic): 4051.8705

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.  (2006)  5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, 

Source

Source(1):

• Patent Bioactivity Data