ID: ALA4206744

Max Phase: Preclinical

Molecular Formula: C222H392N54O64

Molecular Weight: 4841.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C222H392N54O64/c1-23-34-35-36-37-38-39-40-41-42-43-44-45-79-165(283)239-121-67-56-68-134(187(238)305)242-166(284)110-122-240-188(306)135(69-46-57-111-223)243-189(307)136(70-47-58-112-224)244-194(312)145(80-95-160(233)278)258-214(332)182(128(17)29-7)273-209(327)156(91-106-173(297)298)254-200(318)151(86-101-168(287)288)264-219(337)178(124(13)25-3)268-205(323)142(76-53-64-118-230)250-191(309)138(72-49-60-114-226)246-196(314)147(82-97-162(235)280)260-216(334)184(130(19)31-9)275-211(329)158(93-108-175(301)302)256-202(320)153(88-103-170(291)292)266-221(339)180(126(15)27-5)270-207(325)144(78-55-66-120-232)252-193(311)140(74-51-62-116-228)248-198(316)149(84-99-164(237)282)262-218(336)186(132(21)33-11)276-212(330)159(94-109-176(303)304)257-203(321)154(89-104-171(293)294)267-222(340)181(127(16)28-6)271-206(324)143(77-54-65-119-231)251-192(310)139(73-50-61-115-227)247-197(315)148(83-98-163(236)281)261-217(335)185(131(20)32-10)274-210(328)157(92-107-174(299)300)255-201(319)152(87-102-169(289)290)265-220(338)179(125(14)26-4)269-204(322)141(75-52-63-117-229)249-190(308)137(71-48-59-113-225)245-195(313)146(81-96-161(234)279)259-215(333)183(129(18)30-8)272-208(326)155(90-105-172(295)296)253-199(317)150(85-100-167(285)286)263-213(331)177(123(12)24-2)241-133(22)277/h123-132,134-159,177-186H,23-122,223-232H2,1-22H3,(H2,233,278)(H2,234,279)(H2,235,280)(H2,236,281)(H2,237,282)(H2,238,305)(H,239,283)(H,240,306)(H,241,277)(H,242,284)(H,243,307)(H,244,312)(H,245,313)(H,246,314)(H,247,315)(H,248,316)(H,249,308)(H,250,309)(H,251,310)(H,252,311)(H,253,317)(H,254,318)(H,255,319)(H,256,320)(H,257,321)(H,258,332)(H,259,333)(H,260,334)(H,261,335)(H,262,336)(H,263,331)(H,264,337)(H,265,338)(H,266,339)(H,267,340)(H,268,323)(H,269,322)(H,270,325)(H,271,324)(H,272,326)(H,273,327)(H,274,328)(H,275,329)(H,276,330)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)/t123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-/m0/s1

Standard InChI Key:  OZJNDXCQXPPNTP-CNSBNWOLSA-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: 4841.89

Molecular Weight (Monoisotopic): 4838.9079

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, Zhao L, Xia S, Zhang T, Cao R, Liang G, Li Y, Meng G, Wang W, Shi W, Zhong W, Jiang S, Liu K..  (2018)  De Novo Design of α-Helical Lipopeptides Targeting Viral Fusion Proteins: A Promising Strategy for Relatively Broad-Spectrum Antiviral Drug Discovery.,  61  (19): [PMID:30192544] [10.1021/acs.jmedchem.8b00890]

Source

Source(1):

• Scientific Literature