ID: ALA5084880

Max Phase: Preclinical

Molecular Formula: C186H317N51O44

Molecular Weight: 3971.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C186H317N51O44/c1-28-34-35-36-37-38-39-40-41-42-46-74-136(242)212-118(71-59-86-200-185(196)197)163(260)222-129(90-115-93-202-117-65-48-47-64-116(115)117)172(269)218-123(70-53-58-85-191)170(267)234-152(107(21)33-6)182(279)225-128(89-114-62-44-43-45-63-114)171(268)217-120(67-50-55-82-188)164(261)215-122(69-52-57-84-190)169(266)233-150(105(19)31-4)181(278)221-127(77-80-141(247)248)167(264)216-121(68-51-56-83-189)168(265)229-143(98(7)8)175(272)204-95-138(244)214-126(76-79-134(193)240)166(263)223-130(91-135(194)241)173(270)235-151(106(20)32-5)180(277)220-124(72-60-87-201-186(198)199)165(262)224-131(92-142(249)250)160(257)203-96-139(245)226-149(104(18)30-3)183(280)231-146(101(13)14)178(275)219-119(66-49-54-81-187)161(258)208-108(22)155(252)206-97-140(246)237-88-61-73-132(237)174(271)210-111(25)157(254)227-145(100(11)12)177(274)211-112(26)158(255)228-147(102(15)16)179(276)230-144(99(9)10)176(273)205-94-137(243)213-125(75-78-133(192)239)162(259)209-109(23)156(253)207-110(24)159(256)236-153(113(27)238)184(281)232-148(154(195)251)103(17)29-2/h43-45,47-48,62-65,93,98-113,118-132,143-153,202,238H,28-42,46,49-61,66-92,94-97,187-191H2,1-27H3,(H2,192,239)(H2,193,240)(H2,194,241)(H2,195,251)(H,203,257)(H,204,272)(H,205,273)(H,206,252)(H,207,253)(H,208,258)(H,209,259)(H,210,271)(H,211,274)(H,212,242)(H,213,243)(H,214,244)(H,215,261)(H,216,264)(H,217,268)(H,218,269)(H,219,275)(H,220,277)(H,221,278)(H,222,260)(H,223,263)(H,224,262)(H,225,279)(H,226,245)(H,227,254)(H,228,255)(H,229,265)(H,230,276)(H,231,280)(H,232,281)(H,233,266)(H,234,267)(H,235,270)(H,236,256)(H,247,248)(H,249,250)(H4,196,197,200)(H4,198,199,201)/t103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-/m0/s1

Standard InChI Key:  ORGOFRGRCSJLLB-UKDKONECSA-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: 3971.89

Molecular Weight (Monoisotopic): 3969.4136

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. Zhao X, Zhang P, Li Y, Wu S, Li F, Wang Y, Liang S, He X, Zeng Y, Liu Z..  (2021)  Glucose-Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy.,  64  (15.0): [PMID:34282902] [10.1021/acs.jmedchem.1c00805]

Source

Source(1):

• Scientific Literature