ID: ALA5078651

Max Phase: Preclinical

Molecular Formula: C155H237N41O44

Molecular Weight: 3378.84

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](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(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/C155H237N41O44/c1-75(2)54-99(135(221)171-83(17)128(214)170-84(18)129(215)175-96(46-35-53-165-155(162)163)133(219)185-109(65-120(209)210)143(229)182-104(59-87-38-25-21-26-39-87)145(231)192-122(79(9)10)150(236)189-107(63-115(160)202)141(227)184-106(61-89-67-166-93-43-30-29-42-91(89)93)140(226)180-101(56-77(5)6)137(223)179-100(55-76(3)4)136(222)177-98(47-49-114(159)201)134(220)196-126(85(19)200)154(240)174-94(127(161)213)44-31-33-51-156)178-132(218)95(45-32-34-52-157)176-142(228)108(64-119(207)208)186-138(224)102(57-78(7)8)188-151(237)124(81(13)14)195-153(239)125(82(15)16)194-149(235)113(73-199)190-139(225)103(58-86-36-23-20-24-37-86)181-144(230)110(66-121(211)212)187-148(234)112(72-198)191-152(238)123(80(11)12)193-146(232)105(60-88-40-27-22-28-41-88)183-147(233)111(71-197)173-117(204)70-168-131(217)97(48-50-118(205)206)172-116(203)69-167-130(216)92(158)62-90-68-164-74-169-90/h20-30,36-43,67-68,74-85,92,94-113,122-126,166,197-200H,31-35,44-66,69-73,156-158H2,1-19H3,(H2,159,201)(H2,160,202)(H2,161,213)(H,164,169)(H,167,216)(H,168,217)(H,170,214)(H,171,221)(H,172,203)(H,173,204)(H,174,240)(H,175,215)(H,176,228)(H,177,222)(H,178,218)(H,179,223)(H,180,226)(H,181,230)(H,182,229)(H,183,233)(H,184,227)(H,185,219)(H,186,224)(H,187,234)(H,188,237)(H,189,236)(H,190,225)(H,191,238)(H,192,231)(H,193,232)(H,194,235)(H,195,239)(H,196,220)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,162,163,165)/t83-,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-,126-/m0/s1

Standard InChI Key:  OXFQTDZOCZPPCB-MPBAHQQLSA-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: 3378.84

Molecular Weight (Monoisotopic): 3376.7568

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