ID: ALA4574480

Max Phase: Preclinical

Molecular Formula: C136H224N40O49

Molecular Weight: 3203.52

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)N)[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/C136H224N40O49/c1-59(2)39-81(161-111(201)67(15)149-109(199)66(14)152-131(221)104(71(19)183)174-128(218)92(55-180)170-122(212)84(42-62(7)8)164-117(207)79(30-34-101(193)194)158-127(217)91(54-179)168-108(198)65(13)137)113(203)144-49-96(186)153-86(45-74-47-141-57-147-74)124(214)165-85(43-63(9)10)123(213)169-90(53-178)126(216)151-68(16)110(200)156-77(28-32-99(189)190)115(205)163-83(41-61(5)6)121(211)166-87(46-75-48-142-58-148-75)125(215)157-78(29-33-100(191)192)116(206)162-82(40-60(3)4)120(210)150-69(17)112(202)171-105(72(20)184)133(223)167-88(44-64(11)12)134(224)176-38-24-27-95(176)129(219)159-76(25-22-36-143-136(139)140)118(208)173-106(73(21)185)132(222)160-80(31-35-102(195)196)119(209)172-103(70(18)182)130(220)146-51-97(187)154-89(52-177)114(204)145-50-98(188)155-93(56-181)135(225)175-37-23-26-94(175)107(138)197/h47-48,57-73,76-95,103-106,177-185H,22-46,49-56,137H2,1-21H3,(H2,138,197)(H,141,147)(H,142,148)(H,144,203)(H,145,204)(H,146,220)(H,149,199)(H,150,210)(H,151,216)(H,152,221)(H,153,186)(H,154,187)(H,155,188)(H,156,200)(H,157,215)(H,158,217)(H,159,219)(H,160,222)(H,161,201)(H,162,206)(H,163,205)(H,164,207)(H,165,214)(H,166,211)(H,167,223)(H,168,198)(H,169,213)(H,170,212)(H,171,202)(H,172,209)(H,173,208)(H,174,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H4,139,140,143)/t65-,66-,67-,68-,69-,70+,71+,72+,73+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  ALNMARFIAQTZHD-SJEWXZJQSA-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: 3203.52

Molecular Weight (Monoisotopic): 3201.6266

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