ID: ALA4463230

Max Phase: Preclinical

Molecular Formula: C161H267N41O55

Molecular Weight: 3657.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C161H267N41O55/c1-79(2)59-102(187-135(231)87(15)174-132(228)86(14)177-155(251)128(91(19)209)200-152(248)113(75-206)196-146(242)105(62-82(7)8)190-141(237)99(49-54-125(223)224)184-151(247)112(74-205)194-133(229)85(13)173-118(213)51-46-101(160(256)257)178-117(212)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-122(217)218)137(233)168-69-119(214)179-107(65-94-67-165-77-171-94)148(244)191-106(63-83(9)10)147(243)195-111(73-204)150(246)176-88(16)134(230)182-97(47-52-123(219)220)139(235)189-104(61-81(5)6)145(241)192-108(66-95-68-166-78-172-95)149(245)183-98(48-53-124(221)222)140(236)188-103(60-80(3)4)144(240)175-89(17)136(232)197-129(92(20)210)157(253)193-109(64-84(11)12)158(254)202-58-40-43-116(202)153(249)185-96(41-38-56-167-161(163)164)142(238)199-130(93(21)211)156(252)186-100(50-55-126(225)226)143(239)198-127(90(18)208)154(250)170-71-120(215)180-110(72-203)138(234)169-70-121(216)181-114(76-207)159(255)201-57-39-42-115(201)131(162)227/h67-68,77-93,96-116,127-130,203-211H,22-66,69-76H2,1-21H3,(H2,162,227)(H,165,171)(H,166,172)(H,168,233)(H,169,234)(H,170,250)(H,173,213)(H,174,228)(H,175,240)(H,176,246)(H,177,251)(H,178,212)(H,179,214)(H,180,215)(H,181,216)(H,182,230)(H,183,245)(H,184,247)(H,185,249)(H,186,252)(H,187,231)(H,188,236)(H,189,235)(H,190,237)(H,191,244)(H,192,241)(H,193,253)(H,194,229)(H,195,243)(H,196,242)(H,197,232)(H,198,239)(H,199,238)(H,200,248)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,163,164,167)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,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-/m0/s1

Standard InChI Key:  VRVNFWDNZGEBHE-CZVJXMOHSA-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: 3657.14

Molecular Weight (Monoisotopic): 3654.9356

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.  (2017)  Amylin and calcitonin receptor agonist, 

Source

Source(1):

• Patent Bioactivity Data