ID: ALA4280632

Max Phase: Preclinical

Molecular Formula: C163H254N42O54

Molecular Weight: 3666.06

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](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=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](CCC(=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](CCC(=O)O)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/C163H254N42O54/c1-20-80(11)126(155(251)185-101(46-50-116(167)213)142(238)203-130(86(17)210)159(255)184-97(44-33-35-55-165)141(237)199-129(83(14)23-4)158(254)205-131(87(18)211)160(256)195-111(162(258)259)66-125(227)228)200-149(245)105(59-79(9)10)188-146(242)108(62-91-67-172-95-42-31-30-41-93(91)95)191-140(236)102(49-53-122(221)222)186-156(252)127(81(12)21-2)201-150(246)107(61-90-39-28-25-29-40-90)189-148(244)109(64-123(223)224)192-139(235)98(45-36-56-171-163(168)169)182-134(230)85(16)177-133(229)84(15)178-138(234)96(43-32-34-54-164)179-118(215)70-175-137(233)100(48-52-121(219)220)183-143(239)104(58-78(7)8)194-157(253)128(82(13)22-3)202-161(257)132(88(19)212)204-154(250)115(75-209)197-144(240)103(57-77(5)6)187-147(243)110(65-124(225)226)193-152(248)113(73-207)198-153(249)114(74-208)196-145(241)106(60-89-37-26-24-27-38-89)190-151(247)112(72-206)181-119(216)71-174-136(232)99(47-51-120(217)218)180-117(214)69-173-135(231)94(166)63-92-68-170-76-176-92/h24-31,37-42,67-68,76-88,94,96-115,126-132,172,206-212H,20-23,32-36,43-66,69-75,164-166H2,1-19H3,(H2,167,213)(H,170,176)(H,173,231)(H,174,232)(H,175,233)(H,177,229)(H,178,234)(H,179,215)(H,180,214)(H,181,216)(H,182,230)(H,183,239)(H,184,255)(H,185,251)(H,186,252)(H,187,243)(H,188,242)(H,189,244)(H,190,247)(H,191,236)(H,192,235)(H,193,248)(H,194,253)(H,195,256)(H,196,241)(H,197,240)(H,198,249)(H,199,237)(H,200,245)(H,201,246)(H,202,257)(H,203,238)(H,204,250)(H,205,254)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,258,259)(H4,168,169,171)/t80-,81-,82-,83-,84-,85-,86+,87+,88+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-,130-,131-,132-/m0/s1

Standard InChI Key:  NDJJQDHKFNVPNS-NQZKGMICSA-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: 3666.06

Molecular Weight (Monoisotopic): 3663.8421

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