ID: ALA5075905

Max Phase: Preclinical

Molecular Formula: C153H233N41O45

Molecular Weight: 3366.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C153H233N41O45/c1-18-79(12)122(192-148(235)112(72-197)189-138(225)102(57-85-35-22-19-23-36-85)181-143(230)109(65-120(210)211)187-147(234)111(71-196)190-152(239)124(84(17)199)194-145(232)104(59-87-39-26-21-27-40-87)183-146(233)110(70-195)172-116(203)69-166-130(217)96(47-49-117(204)205)171-115(202)68-165-129(216)91(156)61-89-67-162-73-167-89)150(237)170-82(15)128(215)177-99(54-75(4)5)136(223)186-107(63-118(206)207)141(228)175-94(44-31-33-51-155)131(218)178-98(53-74(2)3)134(221)169-80(13)126(213)168-81(14)127(214)174-95(45-34-52-163-153(160)161)132(219)185-108(64-119(208)209)142(229)182-103(58-86-37-24-20-25-38-86)144(231)191-121(78(10)11)149(236)188-106(62-114(158)201)140(227)184-105(60-88-66-164-92-42-29-28-41-90(88)92)139(226)180-101(56-77(8)9)137(224)179-100(55-76(6)7)135(222)176-97(46-48-113(157)200)133(220)193-123(83(16)198)151(238)173-93(125(159)212)43-30-32-50-154/h19-29,35-42,66-67,73-84,91,93-112,121-124,164,195-199H,18,30-34,43-65,68-72,154-156H2,1-17H3,(H2,157,200)(H2,158,201)(H2,159,212)(H,162,167)(H,165,216)(H,166,217)(H,168,213)(H,169,221)(H,170,237)(H,171,202)(H,172,203)(H,173,238)(H,174,214)(H,175,228)(H,176,222)(H,177,215)(H,178,218)(H,179,224)(H,180,226)(H,181,230)(H,182,229)(H,183,233)(H,184,227)(H,185,219)(H,186,223)(H,187,234)(H,188,236)(H,189,225)(H,190,239)(H,191,231)(H,192,235)(H,193,220)(H,194,232)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,160,161,163)/t79-,80-,81-,82-,83+,84+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-/m0/s1

Standard InChI Key:  YRJNFJTUXZVAHI-MVRGSUCHSA-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: 3366.79

Molecular Weight (Monoisotopic): 3364.7204

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.  (2020)  Peptide targeting gip and glp-2 receptors for treating bone disorders, 

Source

Source(1):

• Patent Bioactivity Data