ID: ALA5083589

Max Phase: Preclinical

Molecular Formula: C161H252N44O50S

Molecular Weight: 3636.11

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C161H252N44O50S/c1-21-81(13)127(203-155(250)115(74-208)200-140(235)100(49-53-256-20)186-150(245)111(65-124(222)223)198-154(249)114(73-207)182-120(215)71-175-137(232)106(58-88-36-25-23-26-37-88)193-153(248)113(72-206)181-119(214)70-174-136(231)98(46-48-121(216)217)180-118(213)69-173-135(230)93(164)61-91-68-170-75-176-91)157(252)179-85(17)134(229)189-103(55-77(5)6)145(240)197-110(64-123(220)221)149(244)184-95(42-31-33-50-162)138(233)190-102(54-76(3)4)143(238)178-83(15)132(227)177-84(16)133(228)183-97(44-35-52-171-161(168)169)139(234)196-112(66-125(224)225)151(246)194-107(59-89-38-27-24-28-39-89)152(247)201-126(80(11)12)156(251)199-109(62-117(166)212)148(243)195-108(60-90-67-172-94-41-30-29-40-92(90)94)147(242)192-105(57-79(9)10)146(241)191-104(56-78(7)8)144(239)185-99(45-47-116(165)211)142(237)204-129(86(18)209)159(254)187-96(43-32-34-51-163)141(236)202-128(82(14)22-2)158(253)205-130(87(19)210)160(255)188-101(131(167)226)63-122(218)219/h23-30,36-41,67-68,75-87,93,95-115,126-130,172,206-210H,21-22,31-35,42-66,69-74,162-164H2,1-20H3,(H2,165,211)(H2,166,212)(H2,167,226)(H,170,176)(H,173,230)(H,174,231)(H,175,232)(H,177,227)(H,178,238)(H,179,252)(H,180,213)(H,181,214)(H,182,215)(H,183,228)(H,184,244)(H,185,239)(H,186,245)(H,187,254)(H,188,255)(H,189,229)(H,190,233)(H,191,241)(H,192,242)(H,193,248)(H,194,246)(H,195,243)(H,196,234)(H,197,240)(H,198,249)(H,199,251)(H,200,235)(H,201,247)(H,202,236)(H,203,250)(H,204,237)(H,205,253)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,168,169,171)/t81-,82-,83-,84-,85-,86+,87+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-,130-/m0/s1

Standard InChI Key:  AYEQXACAEGGPLJ-ZESCQCPNSA-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: 3636.11

Molecular Weight (Monoisotopic): 3633.8250

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