ID: ALA5086479

Max Phase: Preclinical

Molecular Formula: C198H320N44O64S

Molecular Weight: 4373.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C198H320N44O64S/c1-27-105(20)159(195(303)222-120(49-37-42-79-203)168(276)210-119(48-36-41-78-202)170(278)225-132(83-99(8)9)181(289)218-124(61-69-150(255)256)172(280)215-128(65-73-154(263)264)176(284)237-145(96-244)193(301)231-139(90-113-52-56-115(248)57-53-113)190(298)241-161(107(22)29-3)197(305)236-143(94-157(269)270)189(297)228-133(84-100(10)11)179(287)212-117(46-34-39-76-200)167(275)214-126(63-71-152(259)260)174(282)223-130(163(206)271)81-97(4)5)239-164(272)108(23)207-165(273)122(59-67-148(251)252)213-171(279)123(60-68-149(253)254)217-180(288)131(82-98(6)7)224-169(277)118(47-35-40-77-201)209-166(274)116(45-33-38-75-199)211-177(285)129(74-80-307-26)221-173(281)125(62-70-151(257)258)220-185(293)137(89-112-50-54-114(247)55-51-112)230-175(283)127(64-72-153(261)262)219-182(290)134(85-101(12)13)227-188(296)142(93-156(267)268)233-183(291)135(86-102(14)15)226-186(294)138(88-111-43-31-30-32-44-111)234-198(306)162(109(24)245)242-194(302)158(104(18)19)238-191(299)140(91-147(205)250)235-196(304)160(106(21)28-2)240-178(286)121(58-66-146(204)249)216-187(295)141(92-155(265)266)232-184(292)136(87-103(16)17)229-192(300)144(95-243)208-110(25)246/h30-32,43-44,50-57,97-109,116-145,158-162,243-245,247-248H,27-29,33-42,45-49,58-96,199-203H2,1-26H3,(H2,204,249)(H2,205,250)(H2,206,271)(H,207,273)(H,208,246)(H,209,274)(H,210,276)(H,211,285)(H,212,287)(H,213,279)(H,214,275)(H,215,280)(H,216,295)(H,217,288)(H,218,289)(H,219,290)(H,220,293)(H,221,281)(H,222,303)(H,223,282)(H,224,277)(H,225,278)(H,226,294)(H,227,296)(H,228,297)(H,229,300)(H,230,283)(H,231,301)(H,232,292)(H,233,291)(H,234,306)(H,235,304)(H,236,305)(H,237,284)(H,238,299)(H,239,272)(H,240,286)(H,241,298)(H,242,302)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)/t105-,106-,107-,108-,109+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,158-,159-,160-,161-,162-/m0/s1

Standard InChI Key:  AQILHVQILYYCQU-VGVIKROSSA-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: 4373.05

Molecular Weight (Monoisotopic): 4370.2859

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. Wang C, Xia S, Wang X, Li Y, Wang H, Xiang R, Jiang Q, Lan Q, Liang R, Li Q, Huo S, Lu L, Wang Q, Yu F, Liu K, Jiang S..  (2022)  Supercoiling Structure-Based Design of a Trimeric Coiled-Coil Peptide with High Potency against HIV-1 and Human β-Coronavirus Infection.,  65  (4.0): [PMID:33929200] [10.1021/acs.jmedchem.1c00258]

Source

Source(1):

• Scientific Literature