ID: ALA5089388

Max Phase: Preclinical

Molecular Formula: C151H237N41O44S

Molecular Weight: 3362.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](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](CO)C(=O)N[C@H](C(=O)N[C@H](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)C(C)C)C(C)C

Standard InChI:  InChI=1S/C151H237N41O44S/c1-72(2)52-96(132(218)167-80(17)124(210)166-81(18)125(211)171-92(42-33-50-161-151(158)159)129(215)181-106(63-117(207)208)140(226)178-100(56-83-34-23-21-24-35-83)141(227)188-118(76(9)10)146(232)185-103(60-111(156)198)137(223)180-102(58-85-64-162-89-39-28-27-38-87(85)89)136(222)177-98(54-74(5)6)134(220)176-97(53-73(3)4)133(219)173-94(43-45-110(155)197)131(217)192-122(82(19)196)150(236)170-90(123(157)209)40-29-31-48-152)175-128(214)91(41-30-32-49-153)172-138(224)104(61-115(203)204)182-135(221)99(55-75(7)8)184-147(233)120(78(13)14)191-149(235)121(79(15)16)190-145(231)109(70-195)186-130(216)95(47-51-237-20)174-139(225)105(62-116(205)206)183-144(230)108(69-194)187-148(234)119(77(11)12)189-142(228)101(57-84-36-25-22-26-37-84)179-143(229)107(68-193)169-113(200)67-164-127(213)93(44-46-114(201)202)168-112(199)66-163-126(212)88(154)59-86-65-160-71-165-86/h21-28,34-39,64-65,71-82,88,90-109,118-122,162,193-196H,29-33,40-63,66-70,152-154H2,1-20H3,(H2,155,197)(H2,156,198)(H2,157,209)(H,160,165)(H,163,212)(H,164,213)(H,166,210)(H,167,218)(H,168,199)(H,169,200)(H,170,236)(H,171,211)(H,172,224)(H,173,219)(H,174,225)(H,175,214)(H,176,220)(H,177,222)(H,178,226)(H,179,229)(H,180,223)(H,181,215)(H,182,221)(H,183,230)(H,184,233)(H,185,232)(H,186,216)(H,187,234)(H,188,227)(H,189,228)(H,190,231)(H,191,235)(H,192,217)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,158,159,161)/t80-,81-,82+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-,122-/m0/s1

Standard InChI Key:  POXYYUCJPKWULA-UXDGKVKASA-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: 3362.87

Molecular Weight (Monoisotopic): 3360.7289

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