ID: ALA4468127

Max Phase: Preclinical

Molecular Formula: C209H325N61O58S2

Molecular Weight: 4684.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C209H325N61O58S2/c1-27-106(17)164(199(321)247-134(57-62-157(286)287)182(304)267-169(113(24)277)204(326)255-143(79-116-85-227-126-47-34-31-44-122(116)126)189(311)264-165(107(18)28-2)200(322)253-139(75-100(5)6)185(307)241-128(49-37-67-222-207(213)214)176(298)256-146(82-119-88-221-98-234-119)205(327)269-70-40-52-149(269)194(316)231-92-159(290)291)263-179(301)129(50-38-68-223-208(215)216)239-177(299)132(54-59-151(212)278)246-198(320)162(104(13)14)261-190(312)144(80-117-86-219-96-232-117)251-175(297)127(48-35-36-66-210)240-186(308)141(77-114-83-225-124-45-32-29-42-120(114)124)250-170(292)108(19)235-152(279)89-228-173(295)131(55-60-155(282)283)242-192(314)147(94-272)258-193(315)148(95-273)257-178(300)137(65-73-330-26)244-187(309)142(78-115-84-226-125-46-33-30-43-121(115)125)254-203(325)168(112(23)276)268-183(305)135(58-63-158(288)289)248-202(324)167(111(22)275)265-180(302)130(51-39-69-224-209(217)218)245-201(323)166(110(21)274)266-181(303)133(56-61-156(284)285)243-184(306)138(74-99(3)4)238-154(281)90-229-174(296)136(64-72-329-25)237-153(280)91-230-196(318)160(102(9)10)260-191(313)145(81-118-87-220-97-233-118)252-195(317)150-53-41-71-270(150)206(328)163(105(15)16)262-188(310)140(76-101(7)8)249-171(293)109(20)236-197(319)161(103(11)12)259-172(294)123(211)93-271/h29-34,42-47,83-88,96-113,123,127-150,160-169,225-227,271-277H,27-28,35-41,48-82,89-95,210-211H2,1-26H3,(H2,212,278)(H,219,232)(H,220,233)(H,221,234)(H,228,295)(H,229,296)(H,230,318)(H,231,316)(H,235,279)(H,236,319)(H,237,280)(H,238,281)(H,239,299)(H,240,308)(H,241,307)(H,242,314)(H,243,306)(H,244,309)(H,245,323)(H,246,320)(H,247,321)(H,248,324)(H,249,293)(H,250,292)(H,251,297)(H,252,317)(H,253,322)(H,254,325)(H,255,326)(H,256,298)(H,257,300)(H,258,315)(H,259,294)(H,260,313)(H,261,312)(H,262,310)(H,263,301)(H,264,311)(H,265,302)(H,266,303)(H,267,304)(H,268,305)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)/t106-,107-,108-,109-,110+,111+,112+,113-,123-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-/m0/s1

Standard InChI Key:  HUQXETQPGYNCLC-URHOOGNCSA-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: 4684.40

Molecular Weight (Monoisotopic): 4681.3798

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. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature