ID: ALA4284169

Max Phase: Preclinical

Molecular Formula: C161H251N43O52

Molecular Weight: 3621.03

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](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](CC(N)=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/C161H251N43O52/c1-21-78(11)124(153(248)185-98(47-49-114(165)211)141(236)203-128(85(18)208)157(252)184-96(45-34-36-52-163)140(235)198-127(81(14)24-4)156(251)204-129(86(19)209)158(253)195-110(160(255)256)65-123(224)225)199-148(243)102(56-77(9)10)187-145(240)105(59-90-66-171-94-43-32-31-42-92(90)94)190-146(241)106(61-115(166)212)194-154(249)125(79(12)22-2)200-149(244)104(58-89-40-29-26-30-41-89)188-147(242)109(64-122(222)223)192-138(233)97(46-37-53-170-161(167)168)182-132(227)83(16)176-131(226)82(15)177-137(232)95(44-33-35-51-162)179-116(213)69-174-136(231)108(63-121(220)221)191-143(238)101(55-76(7)8)193-155(250)126(80(13)23-3)201-159(254)130(87(20)210)202-133(228)84(17)178-142(237)100(54-75(5)6)186-139(234)99(48-50-119(216)217)183-151(246)112(72-206)197-152(247)113(73-207)196-144(239)103(57-88-38-27-25-28-39-88)189-150(245)111(71-205)181-118(215)70-173-135(230)107(62-120(218)219)180-117(214)68-172-134(229)93(164)60-91-67-169-74-175-91/h25-32,38-43,66-67,74-87,93,95-113,124-130,171,205-210H,21-24,33-37,44-65,68-73,162-164H2,1-20H3,(H2,165,211)(H2,166,212)(H,169,175)(H,172,229)(H,173,230)(H,174,231)(H,176,226)(H,177,232)(H,178,237)(H,179,213)(H,180,214)(H,181,215)(H,182,227)(H,183,246)(H,184,252)(H,185,248)(H,186,234)(H,187,240)(H,188,242)(H,189,245)(H,190,241)(H,191,238)(H,192,233)(H,193,250)(H,194,249)(H,195,253)(H,196,239)(H,197,247)(H,198,235)(H,199,243)(H,200,244)(H,201,254)(H,202,228)(H,203,236)(H,204,251)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,255,256)(H4,167,168,170)/t78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-,129-,130-/m0/s1

Standard InChI Key:  DRRUMSQLSCDYHK-CHNPFWCNSA-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: 3621.03

Molecular Weight (Monoisotopic): 3618.8318

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