ID: ALA5088990

Max Phase: Preclinical

Molecular Formula: C154H235N41O44

Molecular Weight: 3364.82

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(C)C)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/C154H235N41O44/c1-19-81(14)124(194-149(235)113(73-198)190-139(225)103(58-86-36-23-20-24-37-86)182-144(230)110(66-121(210)211)188-148(234)112(72-197)191-151(237)123(80(12)13)193-146(232)105(60-88-40-27-22-28-41-88)184-147(233)111(71-196)173-117(203)70-167-131(217)97(48-50-118(204)205)172-116(202)69-166-130(216)92(157)62-90-68-163-74-168-90)152(238)171-84(17)129(215)178-100(55-76(4)5)137(223)187-108(64-119(206)207)142(228)176-95(45-32-34-52-156)132(218)179-99(54-75(2)3)135(221)170-82(15)127(213)169-83(16)128(214)175-96(46-35-53-164-154(161)162)133(219)186-109(65-120(208)209)143(229)183-104(59-87-38-25-21-26-39-87)145(231)192-122(79(10)11)150(236)189-107(63-115(159)201)141(227)185-106(61-89-67-165-93-43-30-29-42-91(89)93)140(226)181-102(57-78(8)9)138(224)180-101(56-77(6)7)136(222)177-98(47-49-114(158)200)134(220)195-125(85(18)199)153(239)174-94(126(160)212)44-31-33-51-155/h20-30,36-43,67-68,74-85,92,94-113,122-125,165,196-199H,19,31-35,44-66,69-73,155-157H2,1-18H3,(H2,158,200)(H2,159,201)(H2,160,212)(H,163,168)(H,166,216)(H,167,217)(H,169,213)(H,170,221)(H,171,238)(H,172,202)(H,173,203)(H,174,239)(H,175,214)(H,176,228)(H,177,222)(H,178,215)(H,179,218)(H,180,224)(H,181,226)(H,182,230)(H,183,229)(H,184,233)(H,185,227)(H,186,219)(H,187,223)(H,188,234)(H,189,236)(H,190,225)(H,191,237)(H,192,231)(H,193,232)(H,194,235)(H,195,220)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,161,162,164)/t81-,82-,83-,84-,85+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1

Standard InChI Key:  NCTZKXFEIKKURA-OYQPPJIOSA-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: 3364.82

Molecular Weight (Monoisotopic): 3362.7412

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