ID: ALA2252946

Max Phase: Preclinical

Molecular Formula: C184H312N52O47

Molecular Weight: 4004.84

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)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](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)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(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C184H312N52O47/c1-27-98(16)145(181(280)234-149(102(20)31-5)180(279)216-114(58-38-45-75-186)158(257)205-103(21)151(250)204-92-138(245)236-82-52-65-130(236)172(271)207-106(24)153(252)227-143(96(12)13)175(274)208-107(25)154(253)228-144(97(14)15)176(275)230-142(95(10)11)174(273)203-89-135(242)210-120(66-70-131(193)238)159(258)206-105(23)155(254)235-150(108(26)237)182(281)219-122(68-72-133(195)240)167(266)231-146(99(17)28-2)177(276)209-104(22)152(251)220-124(183(282)283)63-43-50-80-191)226-137(244)91-201-157(256)129(87-140(248)249)225-162(261)119(64-51-81-199-184(197)198)217-178(277)148(101(19)30-4)233-171(270)128(86-134(196)241)224-163(262)121(67-71-132(194)239)211-136(243)90-202-173(272)141(94(8)9)229-165(264)117(61-41-48-78-189)213-164(263)123(69-73-139(246)247)218-179(278)147(100(18)29-3)232-166(265)118(62-42-49-79-190)212-160(259)115(59-39-46-76-187)214-169(268)126(84-109-53-33-32-34-54-109)223-168(267)125(83-93(6)7)222-161(260)116(60-40-47-77-188)215-170(269)127(221-156(255)112(192)56-37-44-74-185)85-110-88-200-113-57-36-35-55-111(110)113/h32-36,53-55,57,88,93-108,112,114-130,141-150,200,237H,27-31,37-52,56,58-87,89-92,185-192H2,1-26H3,(H2,193,238)(H2,194,239)(H2,195,240)(H2,196,241)(H,201,256)(H,202,272)(H,203,273)(H,204,250)(H,205,257)(H,206,258)(H,207,271)(H,208,274)(H,209,276)(H,210,242)(H,211,243)(H,212,259)(H,213,263)(H,214,268)(H,215,269)(H,216,279)(H,217,277)(H,218,278)(H,219,281)(H,220,251)(H,221,255)(H,222,260)(H,223,267)(H,224,262)(H,225,261)(H,226,244)(H,227,252)(H,228,253)(H,229,264)(H,230,275)(H,231,266)(H,232,265)(H,233,270)(H,234,280)(H,235,254)(H,246,247)(H,248,249)(H,282,283)(H4,197,198,199)/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1

Standard InChI Key:  QPQZSKVPFUAWAU-IRCPFGJUSA-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: 4004.84

Molecular Weight (Monoisotopic): 4002.3622

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. Ferre R, Badosa E, Feliu L, Planas M, Montesinos E, Bardají E..  (2006)  Inhibition of plant-pathogenic bacteria by short synthetic cecropin A-melittin hybrid peptides.,  72  (5): [PMID:16672470] [10.1128/aem.72.5.3302-3308.2006]

Source

Source(1):

• Scientific Literature