ID: ALA4536708

Max Phase: Preclinical

Molecular Formula: C164H273N41O57

Molecular Weight: 3731.22

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)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C164H273N41O57/c1-80(2)65-104(188-134(233)87(14)175-132(231)86(13)179-157(256)129(92(19)211)202-153(252)113(77-208)197-149(248)108(69-84(9)10)192-142(241)101(51-57-125(225)226)184-152(251)112(76-207)195-135(234)89(16)176-138(237)98(48-54-122(219)220)180-118(214)46-34-32-30-28-26-24-22-23-25-27-29-31-33-35-47-121(217)218)137(236)172-73-119(215)181-96(41-36-60-170-163(165)166)139(238)190-107(68-83(7)8)148(247)196-111(75-206)151(250)178-88(15)133(232)182-99(49-55-123(221)222)140(239)191-106(67-82(5)6)147(246)193-109(71-95-72-169-79-174-95)150(249)183-100(50-56-124(223)224)141(240)189-105(66-81(3)4)146(245)177-90(17)136(235)199-130(93(20)212)159(258)194-110(70-85(11)12)160(259)204-63-39-44-116(204)155(254)185-97(42-37-61-171-164(167)168)144(243)201-131(94(21)213)158(257)187-103(53-59-127(229)230)145(244)200-128(91(18)210)156(255)173-74-120(216)203-62-38-43-115(203)154(253)186-102(52-58-126(227)228)143(242)198-114(78-209)161(260)205-64-40-45-117(205)162(261)262/h72,79-94,96-117,128-131,206-213H,22-71,73-78H2,1-21H3,(H,169,174)(H,172,236)(H,173,255)(H,175,231)(H,176,237)(H,177,245)(H,178,250)(H,179,256)(H,180,214)(H,181,215)(H,182,232)(H,183,249)(H,184,251)(H,185,254)(H,186,253)(H,187,257)(H,188,233)(H,189,240)(H,190,238)(H,191,239)(H,192,241)(H,193,246)(H,194,258)(H,195,234)(H,196,247)(H,197,248)(H,198,242)(H,199,235)(H,200,244)(H,201,243)(H,202,252)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,261,262)(H4,165,166,170)(H4,167,168,171)/t86-,87-,88-,89-,90-,91+,92+,93+,94+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-/m0/s1

Standard InChI Key:  CFZDPWGUGKBVRZ-PLAJYJEJSA-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: 3731.22

Molecular Weight (Monoisotopic): 3728.9724

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