ID: ALA4572775

Max Phase: Preclinical

Molecular Formula: C164H279N43O54

Molecular Weight: 3717.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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/C164H279N43O54/c1-82(2)65-106(192-137(235)90(15)179-134(232)89(14)182-157(255)130(94(19)214)205-154(252)116(79-211)201-150(248)110(69-86(9)10)196-144(242)103(54-58-127(227)228)189-153(251)115(78-210)199-135(233)88(13)178-97(22)217)139(237)174-73-122(220)183-99(46-41-61-172-163(166)167)141(239)194-109(68-85(7)8)149(247)200-114(77-209)152(250)181-91(16)136(234)187-100(45-39-40-60-171-120(218)56-52-105(162(260)261)184-121(219)50-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-51-125(223)224)142(240)195-108(67-84(5)6)148(246)197-111(71-98-72-170-81-177-98)151(249)188-102(53-57-126(225)226)143(241)193-107(66-83(3)4)147(245)180-92(17)138(236)202-131(95(20)215)159(257)198-112(70-87(11)12)160(258)207-64-44-49-119(207)155(253)190-101(47-42-62-173-164(168)169)145(243)204-132(96(21)216)158(256)191-104(55-59-128(229)230)146(244)203-129(93(18)213)156(254)176-75-123(221)185-113(76-208)140(238)175-74-124(222)186-117(80-212)161(259)206-63-43-48-118(206)133(165)231/h72,81-96,99-119,129-132,208-216H,23-71,73-80H2,1-22H3,(H2,165,231)(H,170,177)(H,171,218)(H,174,237)(H,175,238)(H,176,254)(H,178,217)(H,179,232)(H,180,245)(H,181,250)(H,182,255)(H,183,220)(H,184,219)(H,185,221)(H,186,222)(H,187,234)(H,188,249)(H,189,251)(H,190,253)(H,191,256)(H,192,235)(H,193,241)(H,194,239)(H,195,240)(H,196,242)(H,197,246)(H,198,257)(H,199,233)(H,200,247)(H,201,248)(H,202,236)(H,203,244)(H,204,243)(H,205,252)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,260,261)(H4,166,167,172)(H4,168,169,173)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-/m0/s1

Standard InChI Key:  XFTMPDLPLCSAHY-XZOLBATGSA-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: 3717.28

Molecular Weight (Monoisotopic): 3715.0408

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