ID: ALA4444159

Max Phase: Preclinical

Molecular Formula: C146H241N41O54

Molecular Weight: 3434.77

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)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/C146H241N41O54/c1-64(2)49-88(170-116(212)71(14)158-114(210)70(13)162-139(235)111(76(19)193)184-135(231)97(61-190)179-131(227)92(53-68(9)10)174-124(220)85(35-41-107(204)205)166-134(230)96(60-189)177-117(213)72(15)159-119(215)80(147)32-38-104(198)199)120(216)155-57-102(196)163-81(27-22-44-153-145(148)149)121(217)172-91(52-67(7)8)130(226)178-95(59-188)133(229)161-73(16)115(211)164-83(33-39-105(200)201)122(218)173-90(51-66(5)6)129(225)175-93(55-79-56-152-63-157-79)132(228)165-84(34-40-106(202)203)123(219)171-89(50-65(3)4)128(224)160-74(17)118(214)181-112(77(20)194)141(237)176-94(54-69(11)12)142(238)186-47-25-30-100(186)137(233)167-82(28-23-45-154-146(150)151)126(222)183-113(78(21)195)140(236)169-87(37-43-109(208)209)127(223)182-110(75(18)192)138(234)156-58-103(197)185-46-24-29-99(185)136(232)168-86(36-42-108(206)207)125(221)180-98(62-191)143(239)187-48-26-31-101(187)144(240)241/h56,63-78,80-101,110-113,188-195H,22-55,57-62,147H2,1-21H3,(H,152,157)(H,155,216)(H,156,234)(H,158,210)(H,159,215)(H,160,224)(H,161,229)(H,162,235)(H,163,196)(H,164,211)(H,165,228)(H,166,230)(H,167,233)(H,168,232)(H,169,236)(H,170,212)(H,171,219)(H,172,217)(H,173,218)(H,174,220)(H,175,225)(H,176,237)(H,177,213)(H,178,226)(H,179,227)(H,180,221)(H,181,214)(H,182,223)(H,183,222)(H,184,231)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,240,241)(H4,148,149,153)(H4,150,151,154)/t70-,71-,72-,73-,74-,75+,76+,77+,78+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,110-,111-,112-,113-/m0/s1

Standard InChI Key:  HBWVCBNAOUMBJC-BPLPDJTGSA-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: 3434.77

Molecular Weight (Monoisotopic): 3432.7373

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