NA

ID: ALA4277799

Chembl Id: CHEMBL4277799

PubChem CID: 145982473

Max Phase: Preclinical

Molecular Formula: C162H259N45O47

Molecular Weight: 3589.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)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/C162H259N45O47/c1-80(2)63-108(145(238)180-84(9)133(226)179-85(10)134(227)201-119-77-173-76-99(119)137(230)186-102(38-23-28-58-165)141(234)196-111(67-92-43-47-96(212)48-44-92)149(242)185-100-41-31-36-98(100)136(229)192-115(71-121(169)215)150(243)199-117(73-127(222)223)152(245)195-109(64-81(3)4)147(240)183-94(35-21-26-56-163)70-124(218)184-101(37-22-27-57-164)138(231)177-78-125(219)175-62-55-123(217)203-132(89(14)210)159(252)253)193-143(236)106(51-53-120(168)214)189-139(232)103(39-24-29-59-166)187-140(233)105(42-32-61-176-161(171)172)188-148(241)110(65-82(5)6)194-142(235)104(40-25-30-60-167)190-157(250)130(87(12)208)205-153(246)112(68-93-45-49-97(213)50-46-93)197-151(244)116(72-122(170)216)198-144(237)107(52-54-126(220)221)191-158(251)131(88(13)209)206-154(247)113(66-91-33-19-18-20-34-91)200-156(249)129(83(7)8)204-135(228)86(11)181-146(239)118(74-128(224)225)202-160(254)162(16,17)207-155(248)114(182-90(15)211)69-95-75-174-79-178-95/h18-20,33-34,43-50,75,79-89,94,98-119,129-132,173,208-210,212-213H,21-32,35-42,51-74,76-78,163-167H2,1-17H3,(H2,168,214)(H2,169,215)(H2,170,216)(H,174,178)(H,175,219)(H,177,231)(H,179,226)(H,180,238)(H,181,239)(H,182,211)(H,183,240)(H,184,218)(H,185,242)(H,186,230)(H,187,233)(H,188,241)(H,189,232)(H,190,250)(H,191,251)(H,192,229)(H,193,236)(H,194,235)(H,195,245)(H,196,234)(H,197,244)(H,198,237)(H,199,243)(H,200,249)(H,201,227)(H,202,254)(H,203,217)(H,204,228)(H,205,246)(H,206,247)(H,207,248)(H,220,221)(H,222,223)(H,224,225)(H,252,253)(H4,171,172,176)/t84-,85-,86-,87+,88+,89+,94?,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:  VDEFGLCULXYPMW-JKCRTEJHSA-N

Alternative Forms

1. Parent:

   

   ALA4277799

   ---

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: 3589.12

Molecular Weight (Monoisotopic): 3586.9260

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