ID: ALA5268044

Chembl Id: CHEMBL5268044

Max Phase: Preclinical

Molecular Formula: C154H222BBrF4N36O20

Molecular Weight: 3064.41

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C154H222BBrF4N36O20/c1-9-94(6)128(146(211)184-119(69-60-98-39-18-13-19-40-98)137(202)179-116(53-31-77-173-151(166)167)139(204)188-130(96(8)11-3)147(212)186-121(90-100-57-66-111(197)67-58-100)143(208)177-112(134(163)199)68-59-97-37-16-12-17-38-97)187-138(203)114(51-27-29-75-162)183-149(214)132(105-44-22-15-23-45-105)191-141(206)118(55-33-79-175-153(170)171)181-145(210)129(95(7)10-2)189-144(209)122(91-102-56-64-103-41-24-25-46-106(103)87-102)185-136(201)115(52-30-76-172-150(164)165)178-135(200)113(50-26-28-74-161)182-148(213)131(104-42-20-14-21-43-104)190-140(205)117(54-32-78-174-152(168)169)180-142(207)120(85-93(4)5)176-126(198)73-65-110-92-196(193-192-110)84-83-194-80-34-47-107-86-99(61-70-123(107)194)62-71-124-127(156)125(216-155(160,215-124)154(157,158)159)72-63-101-88-108-48-35-81-195-82-36-49-109(89-101)133(108)195/h12-13,16-19,24-25,37-41,46,56-58,61-64,66-67,70-72,86-89,92-96,104-105,112-122,128-132,197H,9-11,14-15,20-23,26-36,42-45,47-55,59-60,65,68-69,73-85,90-91,161-162H2,1-8H3,(H2,163,199)(H,176,198)(H,177,208)(H,178,200)(H,179,202)(H,180,207)(H,181,210)(H,182,213)(H,183,214)(H,184,211)(H,185,201)(H,186,212)(H,187,203)(H,188,204)(H,189,209)(H,190,205)(H,191,206)(H4,164,165,172)(H4,166,167,173)(H4,168,169,174)(H4,170,171,175)/b71-62+,72-63+/t94-,95-,96-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,128-,129-,130-,131-,132-,155?/m1/s1

Standard InChI Key:  TXGITVRMXSNYMY-WNXUKHPPSA-N

Alternative Forms

1. Parent:

   

   ALA5268044

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3064.41

Molecular Weight (Monoisotopic): 3061.6674

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. Okamoto H, Murano SA, Ikekawa K, Katsuyama M, Konno S, Taguchi A, Takayama K, Taniguchi A, Hayashi Y..  (2023)  Inactivation of myostatin by photooxygenation using functionalized d-peptides.,  14  (2.0): [PMID:36846372] [10.1039/d2md00425a]

Source

Source(1):

• Scientific Literature