ID: ALA4438518

Max Phase: Preclinical

Molecular Formula: C159H270N42O52S

Molecular Weight: 3634.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](C)C(=O)SN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)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)[C@@H](C)O

Standard InChI:  InChI=1S/C159H270N42O52S/c1-79(2)63-103(186-132(227)86(14)174-130(225)85(13)177-151(246)126(91(19)207)198-148(243)112(76-204)194-145(240)107(67-83(9)10)190-141(236)101(199-254-157(253)89(17)173-94(22)210)43-37-38-58-166-116(211)54-50-102(156(251)252)179-117(212)48-35-33-31-29-27-25-23-24-26-28-30-32-34-36-49-121(216)217)134(229)169-71-118(213)178-96(44-39-59-167-158(161)162)136(231)188-106(66-82(7)8)144(239)193-111(75-203)147(242)176-87(15)131(226)182-98(51-55-122(218)219)137(232)189-105(65-81(5)6)143(238)191-108(69-95-70-165-78-172-95)146(241)183-99(52-56-123(220)221)138(233)187-104(64-80(3)4)142(237)175-88(16)133(228)195-127(92(20)208)153(248)192-109(68-84(11)12)154(249)201-62-42-47-115(201)149(244)184-97(45-40-60-168-159(163)164)139(234)197-128(93(21)209)152(247)185-100(53-57-124(222)223)140(235)196-125(90(18)206)150(245)171-73-119(214)180-110(74-202)135(230)170-72-120(215)181-113(77-205)155(250)200-61-41-46-114(200)129(160)224/h70,78-93,96-115,125-128,199,202-209H,23-69,71-77H2,1-22H3,(H2,160,224)(H,165,172)(H,166,211)(H,169,229)(H,170,230)(H,171,245)(H,173,210)(H,174,225)(H,175,237)(H,176,242)(H,177,246)(H,178,213)(H,179,212)(H,180,214)(H,181,215)(H,182,226)(H,183,241)(H,184,244)(H,185,247)(H,186,227)(H,187,233)(H,188,231)(H,189,232)(H,190,236)(H,191,238)(H,192,248)(H,193,239)(H,194,240)(H,195,228)(H,196,235)(H,197,234)(H,198,243)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,251,252)(H4,161,162,167)(H4,163,164,168)/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-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  WULNGTQLUMPOHE-QHLIUQDXSA-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: 3634.22

Molecular Weight (Monoisotopic): 3631.9495

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