ID: ALA3250507

Max Phase: Preclinical

Molecular Formula: C160H255N39O46S

Molecular Weight: 3493.09

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C160H255N39O46S/c1-19-85(9)127(155(239)183-104(46-31-36-67-165)139(223)187-113(76-120(168)208)144(228)173-88(12)133(217)184-111(74-96-50-54-98(206)55-51-96)147(231)178-101(43-28-33-64-162)137(221)176-100(42-27-32-63-161)136(220)170-78-122(210)175-108(160(244)245)58-61-125(214)215)194-156(240)128(86(10)20-2)193-134(218)89(13)174-145(229)114(77-121(169)209)186-138(222)102(44-29-34-65-163)179-148(232)112(73-93-38-23-21-24-39-93)185-146(230)109(70-82(3)4)189-157(241)130(91(15)203)196-154(238)126(84(7)8)192-149(233)110(71-83(5)6)188-152(236)117-47-37-68-199(117)159(243)131(92(16)204)197-142(226)105(56-59-119(167)207)180-150(234)115(80-200)190-140(224)103(45-30-35-66-164)177-141(225)106(57-60-124(212)213)181-151(235)116(81-201)191-158(242)129(90(14)202)195-143(227)107(62-69-246-18)182-153(237)118(75-94-40-25-22-26-41-94)198(17)123(211)79-171-132(216)87(11)172-135(219)99(166)72-95-48-52-97(205)53-49-95/h21-26,38-41,48-55,82-92,99-118,126-131,200-206H,19-20,27-37,42-47,56-81,161-166H2,1-18H3,(H2,167,207)(H2,168,208)(H2,169,209)(H,170,220)(H,171,216)(H,172,219)(H,173,228)(H,174,229)(H,175,210)(H,176,221)(H,177,225)(H,178,231)(H,179,232)(H,180,234)(H,181,235)(H,182,237)(H,183,239)(H,184,217)(H,185,230)(H,186,222)(H,187,223)(H,188,236)(H,189,241)(H,190,224)(H,191,242)(H,192,233)(H,193,218)(H,194,240)(H,195,227)(H,196,238)(H,197,226)(H,212,213)(H,214,215)(H,244,245)/t85-,86-,87+,88-,89-,90+,91+,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-/m0/s1

Standard InChI Key:  KFBHCJODIZYIQM-UVNOFZHHSA-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: 3493.09

Molecular Weight (Monoisotopic): 3490.8534

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. Lemaire S, Bérubé A, Derome G, Lemaire I, Magnan J, Regoli D, St Pierre S..  (1978)  Synthesis and biological activity of beta-endorphin and analogues. Additional evidence for multiple opiate receptors.,  21  (12): [PMID:214559] [10.1021/jm00210a012]

Source

Source(1):

• Scientific Literature