ID: ALA3250506

Max Phase: Preclinical

Molecular Formula: C159H253N39O46S

Molecular Weight: 3479.07

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)NC(=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/C159H253N39O46S/c1-18-84(9)126(154(238)183-103(45-30-35-66-164)138(222)187-113(75-119(167)207)143(227)172-87(12)132(216)184-111(74-95-49-53-97(205)54-50-95)147(231)178-100(42-27-32-63-161)136(220)176-99(41-26-31-62-160)135(219)170-78-121(209)174-107(159(243)244)57-60-124(213)214)194-155(239)127(85(10)19-2)193-133(217)88(13)173-144(228)114(76-120(168)208)186-137(221)101(43-28-33-64-162)179-148(232)112(73-93-39-24-21-25-40-93)185-145(229)108(69-81(3)4)189-156(240)129(90(15)202)196-153(237)125(83(7)8)192-149(233)109(70-82(5)6)188-152(236)117-46-36-67-198(117)158(242)130(91(16)203)197-141(225)104(55-58-118(166)206)180-150(234)115(79-199)190-139(223)102(44-29-34-65-163)177-140(224)105(56-59-123(211)212)181-151(235)116(80-200)191-157(241)128(89(14)201)195-142(226)106(61-68-245-17)182-146(230)110(72-92-37-22-20-23-38-92)175-122(210)77-169-131(215)86(11)171-134(218)98(165)71-94-47-51-96(204)52-48-94/h20-25,37-40,47-54,81-91,98-117,125-130,199-205H,18-19,26-36,41-46,55-80,160-165H2,1-17H3,(H2,166,206)(H2,167,207)(H2,168,208)(H,169,215)(H,170,219)(H,171,218)(H,172,227)(H,173,228)(H,174,209)(H,175,210)(H,176,220)(H,177,224)(H,178,231)(H,179,232)(H,180,234)(H,181,235)(H,182,230)(H,183,238)(H,184,216)(H,185,229)(H,186,221)(H,187,222)(H,188,236)(H,189,240)(H,190,223)(H,191,241)(H,192,233)(H,193,217)(H,194,239)(H,195,226)(H,196,237)(H,197,225)(H,211,212)(H,213,214)(H,243,244)/t84-,85-,86+,87-,88-,89+,90+,91+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-,128-,129-,130-/m0/s1

Standard InChI Key:  QQGQCBIXVPBTKN-ZDPPTUKRSA-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: 3479.07

Molecular Weight (Monoisotopic): 3476.8378

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