ID: ALA4294238

Max Phase: Preclinical

Molecular Formula: C159H246N42O52

Molecular Weight: 3577.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C159H246N42O52/c1-22-76(11)122(151(245)176-82(17)131(225)184-104(58-89-64-168-93-42-33-32-41-91(89)93)144(238)186-101(55-75(9)10)146(240)197-123(77(12)23-2)152(246)183-97(46-49-113(163)209)140(234)200-126(84(19)205)155(249)182-94(43-34-35-51-160)139(233)195-125(79(14)25-4)154(248)201-127(85(20)206)156(250)192-108(158(252)253)63-121(221)222)196-147(241)103(57-88-39-30-27-31-40-88)187-145(239)107(62-120(219)220)190-137(231)95(44-36-52-167-159(164)165)180-130(224)81(16)173-129(223)80(15)174-136(230)96(45-48-112(162)208)177-114(210)67-171-135(229)106(61-119(217)218)189-142(236)100(54-74(7)8)191-153(247)124(78(13)24-3)198-157(251)128(86(21)207)199-132(226)83(18)175-141(235)99(53-73(5)6)185-138(232)98(47-50-117(213)214)181-149(243)110(70-203)194-150(244)111(71-204)193-143(237)102(56-87-37-28-26-29-38-87)188-148(242)109(69-202)179-116(212)68-170-134(228)105(60-118(215)216)178-115(211)66-169-133(227)92(161)59-90-65-166-72-172-90/h26-33,37-42,64-65,72-86,92,94-111,122-128,168,202-207H,22-25,34-36,43-63,66-71,160-161H2,1-21H3,(H2,162,208)(H2,163,209)(H,166,172)(H,169,227)(H,170,228)(H,171,229)(H,173,223)(H,174,230)(H,175,235)(H,176,245)(H,177,210)(H,178,211)(H,179,212)(H,180,224)(H,181,243)(H,182,249)(H,183,246)(H,184,225)(H,185,232)(H,186,238)(H,187,239)(H,188,242)(H,189,236)(H,190,231)(H,191,247)(H,192,250)(H,193,237)(H,194,244)(H,195,233)(H,196,241)(H,197,240)(H,198,251)(H,199,226)(H,200,234)(H,201,248)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,252,253)(H4,164,165,167)/t76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  YDYJUTFKUVBDJX-BBCXDUDGSA-N

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

Properties

Molecular Weight: 3577.96

Molecular Weight (Monoisotopic): 3575.7896

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)  Glucagon-like-peptide-2 (glp-2) analogues, 

Source

Source(1):

• Patent Bioactivity Data