ID: ALA5090950

Max Phase: Preclinical

Molecular Formula: C151H229N41O44

Molecular Weight: 3322.74

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)CNC(=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(=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/C151H229N41O44/c1-17-79(12)122(191-147(233)111(72-195)189-138(224)102(57-85-36-23-19-24-37-85)182-143(229)108(64-120(208)209)187-146(232)110(71-194)172-116(201)69-165-130(216)101(56-84-34-21-18-22-35-84)181-145(231)109(70-193)171-115(200)68-164-129(215)95(46-48-117(202)203)170-114(199)67-163-128(214)90(154)60-88-66-160-73-166-88)149(235)169-82(15)127(213)177-98(53-75(4)5)136(222)186-106(62-118(204)205)141(227)175-93(43-30-32-50-153)131(217)178-97(52-74(2)3)134(220)168-80(13)125(211)167-81(14)126(212)174-94(44-33-51-161-151(158)159)132(218)185-107(63-119(206)207)142(228)183-103(58-86-38-25-20-26-39-86)144(230)190-121(78(10)11)148(234)188-105(61-113(156)198)140(226)184-104(59-87-65-162-91-41-28-27-40-89(87)91)139(225)180-100(55-77(8)9)137(223)179-99(54-76(6)7)135(221)176-96(45-47-112(155)197)133(219)192-123(83(16)196)150(236)173-92(124(157)210)42-29-31-49-152/h18-28,34-41,65-66,73-83,90,92-111,121-123,162,193-196H,17,29-33,42-64,67-72,152-154H2,1-16H3,(H2,155,197)(H2,156,198)(H2,157,210)(H,160,166)(H,163,214)(H,164,215)(H,165,216)(H,167,211)(H,168,220)(H,169,235)(H,170,199)(H,171,200)(H,172,201)(H,173,236)(H,174,212)(H,175,227)(H,176,221)(H,177,213)(H,178,217)(H,179,223)(H,180,225)(H,181,231)(H,182,229)(H,183,228)(H,184,226)(H,185,218)(H,186,222)(H,187,232)(H,188,234)(H,189,224)(H,190,230)(H,191,233)(H,192,219)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H4,158,159,161)/t79-,80-,81-,82-,83+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-/m0/s1

Standard InChI Key:  JOEIAOIUXPYGIF-DRFPSUHWSA-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: 3322.74

Molecular Weight (Monoisotopic): 3320.6942

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