NA

ID: ALA4294951

Chembl Id: CHEMBL4294951

PubChem CID: 145994284

Max Phase: Preclinical

Molecular Formula: C161H257N45O48

Molecular Weight: 3591.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C161H257N45O48/c1-79(2)61-107(145(238)179-83(9)133(226)178-84(10)134(227)201-118-75-172-74-98(118)137(230)185-101(36-21-26-56-164)141(234)195-110(65-91-41-45-95(212)46-42-91)149(242)184-99-39-29-34-97(99)136(229)191-114(69-121(168)215)151(244)198-117(72-128(224)225)153(246)194-108(62-80(3)4)147(240)182-93(33-19-24-54-162)68-124(218)183-100(35-20-25-55-163)138(231)176-76-125(219)174-60-53-123(217)203-132(88(14)210)160(253)254)192-143(236)105(49-51-120(167)214)188-139(232)102(37-22-27-57-165)186-140(233)104(40-30-59-175-161(170)171)187-148(241)109(63-81(5)6)193-142(235)103(38-23-28-58-166)189-158(251)130(86(12)208)205-154(247)111(66-92-43-47-96(213)48-44-92)196-152(245)115(70-122(169)216)197-144(237)106(50-52-126(220)221)190-159(252)131(87(13)209)206-155(248)112(64-90-31-17-16-18-32-90)200-157(250)129(82(7)8)204-135(228)85(11)180-146(239)116(71-127(222)223)199-156(249)119(77-207)202-150(243)113(181-89(15)211)67-94-73-173-78-177-94/h16-18,31-32,41-48,73,78-88,93,97-119,129-132,172,207-210,212-213H,19-30,33-40,49-72,74-77,162-166H2,1-15H3,(H2,167,214)(H2,168,215)(H2,169,216)(H,173,177)(H,174,219)(H,176,231)(H,178,226)(H,179,238)(H,180,239)(H,181,211)(H,182,240)(H,183,218)(H,184,242)(H,185,230)(H,186,233)(H,187,241)(H,188,232)(H,189,251)(H,190,252)(H,191,229)(H,192,236)(H,193,235)(H,194,246)(H,195,234)(H,196,245)(H,197,237)(H,198,244)(H,199,249)(H,200,250)(H,201,227)(H,202,243)(H,203,217)(H,204,228)(H,205,247)(H,206,248)(H,220,221)(H,222,223)(H,224,225)(H,253,254)(H4,170,171,175)/t83-,84-,85-,86+,87+,88+,93?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-/m0/s1

Standard InChI Key:  IHGMWGSBUJMKGG-RGEIBVPDSA-N

Alternative Forms

1. Parent:

   

   ALA4294951

   ---

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

Calculated Properties

Molecular Weight: 3591.09

Molecular Weight (Monoisotopic): 3588.9053

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.  (2016)  Peptides comprising non-natural amino acids and methods of making and using the same, 

Source

Source(1):

• Patent Bioactivity Data