ID: ALA4548534

Max Phase: Preclinical

Molecular Formula: C141H236N42O52

Molecular Weight: 3351.68

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](N)CCC(=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)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/C141H236N42O52/c1-61(2)44-84(168-113(209)68(14)155-111(207)67(13)159-135(231)107(73(19)190)181-132(228)94(58-187)177-128(224)88(48-65(9)10)172-122(218)82(33-38-104(202)203)165-131(227)93(57-186)175-114(210)69(15)156-116(212)77(142)30-35-101(196)197)117(213)151-52-98(193)160-78(26-22-40-149-140(144)145)119(215)170-87(47-64(7)8)127(223)176-92(56-185)130(226)158-70(16)112(208)163-80(31-36-102(198)199)120(216)171-86(46-63(5)6)126(222)173-89(50-76-51-148-60-154-76)129(225)164-81(32-37-103(200)201)121(217)169-85(45-62(3)4)125(221)157-71(17)115(211)178-108(74(20)191)137(233)174-90(49-66(11)12)138(234)183-43-25-29-97(183)133(229)166-79(27-23-41-150-141(146)147)123(219)180-109(75(21)192)136(232)167-83(34-39-105(204)205)124(220)179-106(72(18)189)134(230)153-54-99(194)161-91(55-184)118(214)152-53-100(195)162-95(59-188)139(235)182-42-24-28-96(182)110(143)206/h51,60-75,77-97,106-109,184-192H,22-50,52-59,142H2,1-21H3,(H2,143,206)(H,148,154)(H,151,213)(H,152,214)(H,153,230)(H,155,207)(H,156,212)(H,157,221)(H,158,226)(H,159,231)(H,160,193)(H,161,194)(H,162,195)(H,163,208)(H,164,225)(H,165,227)(H,166,229)(H,167,232)(H,168,209)(H,169,217)(H,170,215)(H,171,216)(H,172,218)(H,173,222)(H,174,233)(H,175,210)(H,176,223)(H,177,224)(H,178,211)(H,179,220)(H,180,219)(H,181,228)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H4,144,145,149)(H4,146,147,150)/t67-,68-,69-,70-,71-,72+,73+,74+,75+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,106-,107-,108-,109-/m0/s1

Standard InChI Key:  PXQJZXFGDRBART-WXRHRKEESA-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: 3351.68

Molecular Weight (Monoisotopic): 3349.7114

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