NA

ID: ALA4277441

Chembl Id: CHEMBL4277441

PubChem CID: 145985378

Max Phase: Preclinical

Molecular Formula: C162H258N44O47

Molecular Weight: 3574.11

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]1CCC[C@@H]1C(=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](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=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)NCC(=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/C162H258N44O47/c1-80(2)62-110(148(239)182-94(34-19-24-56-163)69-124(216)183-103(37-20-25-57-164)140(231)176-76-125(217)175-77-126(218)203-133(89(14)210)161(252)253)194-154(245)119(72-129(223)224)192-138(229)99-36-30-42-102(99)185-149(240)111(63-81(3)4)195-151(242)113(66-92-44-48-96(212)49-45-92)196-143(234)104(38-21-26-58-165)186-139(230)100-74-172-75-120(100)201-135(226)85(10)178-134(225)84(9)179-137(228)98-35-29-41-101(98)184-145(236)108(52-54-122(168)214)189-141(232)105(39-22-27-59-166)187-142(233)107(43-31-61-174-162(170)171)188-150(241)112(64-82(5)6)193-144(235)106(40-23-28-60-167)190-159(250)131(87(12)208)205-155(246)114(67-93-46-50-97(213)51-47-93)197-153(244)117(70-123(169)215)198-146(237)109(53-55-127(219)220)191-160(251)132(88(13)209)206-156(247)115(65-91-32-17-16-18-33-91)200-158(249)130(83(7)8)204-136(227)86(11)180-147(238)118(71-128(221)222)199-157(248)121(78-207)202-152(243)116(181-90(15)211)68-95-73-173-79-177-95/h16-18,32-33,44-51,73,79-89,94,98-121,130-133,172,207-210,212-213H,19-31,34-43,52-72,74-78,163-167H2,1-15H3,(H2,168,214)(H2,169,215)(H,173,177)(H,175,217)(H,176,231)(H,178,225)(H,179,228)(H,180,238)(H,181,211)(H,182,239)(H,183,216)(H,184,236)(H,185,240)(H,186,230)(H,187,233)(H,188,241)(H,189,232)(H,190,250)(H,191,251)(H,192,229)(H,193,235)(H,194,245)(H,195,242)(H,196,234)(H,197,244)(H,198,237)(H,199,248)(H,200,249)(H,201,226)(H,202,243)(H,203,218)(H,204,227)(H,205,246)(H,206,247)(H,219,220)(H,221,222)(H,223,224)(H,252,253)(H4,170,171,174)/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-,120-,121-,130-,131-,132-,133-/m0/s1

Standard InChI Key:  SCPKXDBFYQKGSS-GEUSAECCSA-N

Alternative Forms

1. Parent:

   

   ALA4277441

   ---

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: 3574.11

Molecular Weight (Monoisotopic): 3571.9151

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