ID: ALA4288233

Max Phase: Preclinical

Molecular Formula: C165H257N43O55

Molecular Weight: 3723.12

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)[C@H](CC(N)=O)NC(=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/C165H257N43O55/c1-20-80(11)127(157(255)187-100(46-50-117(169)216)143(241)206-131(86(17)213)161(259)186-97(44-33-35-55-167)142(240)202-130(83(14)23-4)160(258)208-132(87(18)214)162(260)198-112(164(262)263)67-126(230)231)203-151(249)105(59-79(9)10)190-147(245)108(62-91-68-175-95-42-31-30-41-93(91)95)193-141(239)102(49-53-123(224)225)188-158(256)128(81(12)21-2)204-152(250)107(61-90-39-28-25-29-40-90)191-150(248)110(65-124(226)227)195-139(237)98(45-36-56-174-165(171)172)183-135(233)85(16)179-134(232)84(15)180-138(236)96(43-32-34-54-166)184-148(246)109(64-118(170)217)194-140(238)101(48-52-122(222)223)185-144(242)104(58-78(7)8)197-159(257)129(82(13)22-3)205-163(261)133(88(19)215)207-156(254)116(75-212)200-145(243)103(57-77(5)6)189-149(247)111(66-125(228)229)196-154(252)114(73-210)201-155(253)115(74-211)199-146(244)106(60-89-37-26-24-27-38-89)192-153(251)113(72-209)182-120(219)71-177-137(235)99(47-51-121(220)221)181-119(218)70-176-136(234)94(168)63-92-69-173-76-178-92/h24-31,37-42,68-69,76-88,94,96-116,127-133,175,209-215H,20-23,32-36,43-67,70-75,166-168H2,1-19H3,(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,236)(H,181,218)(H,182,219)(H,183,233)(H,184,246)(H,185,242)(H,186,259)(H,187,255)(H,188,256)(H,189,247)(H,190,245)(H,191,248)(H,192,251)(H,193,239)(H,194,238)(H,195,237)(H,196,252)(H,197,257)(H,198,260)(H,199,244)(H,200,243)(H,201,253)(H,202,240)(H,203,249)(H,204,250)(H,205,261)(H,206,241)(H,207,254)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/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-,116-,127-,128-,129-,130-,131-,132-,133-/m0/s1

Standard InChI Key:  YINWXPKPPWQIKM-STMUWQNTSA-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: 3723.12

Molecular Weight (Monoisotopic): 3720.8635

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