ID: ALA5077951

Max Phase: Preclinical

Molecular Formula: C153H241N41O44S

Molecular Weight: 3390.92

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](CCC(=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](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

Standard InChI:  InChI=1S/C153H241N41O44S/c1-21-81(16)123(193-147(233)111(72-197)188-133(219)98(50-54-239-20)177-132(218)97(46-49-117(205)206)176-146(232)110(71-196)189-150(236)121(79(12)13)191-144(230)104(60-86-37-26-23-27-38-86)182-145(231)109(70-195)171-115(202)69-166-129(215)95(45-48-116(203)204)170-114(201)68-165-128(214)90(156)62-88-67-162-73-167-88)151(237)192-122(80(14)15)149(235)186-102(58-77(8)9)138(224)185-107(64-118(207)208)141(227)174-93(42-31-33-52-155)130(216)178-99(55-74(2)3)135(221)169-82(17)126(212)168-83(18)127(213)173-94(43-34-53-163-153(160)161)131(217)184-108(65-119(209)210)142(228)181-103(59-85-35-24-22-25-36-85)143(229)190-120(78(10)11)148(234)187-106(63-113(158)200)140(226)183-105(61-87-66-164-91-40-29-28-39-89(87)91)139(225)180-101(57-76(6)7)137(223)179-100(56-75(4)5)136(222)175-96(44-47-112(157)199)134(220)194-124(84(19)198)152(238)172-92(125(159)211)41-30-32-51-154/h22-29,35-40,66-67,73-84,90,92-111,120-124,164,195-198H,21,30-34,41-65,68-72,154-156H2,1-20H3,(H2,157,199)(H2,158,200)(H2,159,211)(H,162,167)(H,165,214)(H,166,215)(H,168,212)(H,169,221)(H,170,201)(H,171,202)(H,172,238)(H,173,213)(H,174,227)(H,175,222)(H,176,232)(H,177,218)(H,178,216)(H,179,223)(H,180,225)(H,181,228)(H,182,231)(H,183,226)(H,184,217)(H,185,224)(H,186,235)(H,187,234)(H,188,219)(H,189,236)(H,190,229)(H,191,230)(H,192,237)(H,193,233)(H,194,220)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H4,160,161,163)/t81-,82-,83-,84+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1

Standard InChI Key:  LVHVRGDXLSIEGE-LKNGSPAHSA-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: 3390.92

Molecular Weight (Monoisotopic): 3388.7602

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