ID: ALA5072364

Max Phase: Preclinical

Molecular Formula: C152H239N41O44

Molecular Weight: 3344.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(C)C)C(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/C152H239N41O44/c1-72(2)51-96(132(218)168-81(19)125(211)167-82(20)126(212)172-93(43-34-50-162-152(159)160)130(216)182-106(62-117(206)207)141(227)179-101(56-84-35-24-22-25-36-84)142(228)189-119(77(11)12)147(233)186-104(60-112(157)199)138(224)181-103(58-86-64-163-90-40-29-28-39-88(86)90)137(223)177-98(53-74(5)6)134(220)176-97(52-73(3)4)133(219)174-95(44-46-111(156)198)131(217)193-123(83(21)197)151(237)171-91(124(158)210)41-30-32-48-153)175-129(215)92(42-31-33-49-154)173-139(225)105(61-116(204)205)183-135(221)100(55-76(9)10)185-148(234)121(79(15)16)192-150(236)122(80(17)18)191-146(232)110(70-196)187-136(222)99(54-75(7)8)178-140(226)107(63-118(208)209)184-145(231)109(69-195)188-149(235)120(78(13)14)190-143(229)102(57-85-37-26-23-27-38-85)180-144(230)108(68-194)170-114(201)67-165-128(214)94(45-47-115(202)203)169-113(200)66-164-127(213)89(155)59-87-65-161-71-166-87/h22-29,35-40,64-65,71-83,89,91-110,119-123,163,194-197H,30-34,41-63,66-70,153-155H2,1-21H3,(H2,156,198)(H2,157,199)(H2,158,210)(H,161,166)(H,164,213)(H,165,214)(H,167,211)(H,168,218)(H,169,200)(H,170,201)(H,171,237)(H,172,212)(H,173,225)(H,174,219)(H,175,215)(H,176,220)(H,177,223)(H,178,226)(H,179,227)(H,180,230)(H,181,224)(H,182,216)(H,183,221)(H,184,231)(H,185,234)(H,186,233)(H,187,222)(H,188,235)(H,189,228)(H,190,229)(H,191,232)(H,192,236)(H,193,217)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H4,159,160,162)/t81-,82-,83+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  QADDVLGUGQIQSK-MLLHWJJZSA-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: 3344.83

Molecular Weight (Monoisotopic): 3342.7725

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