ID: ALA5287040

Max Phase: Preclinical

Molecular Formula: C148H211BBrF4N33O19

Molecular Weight: 2923.24

Representations

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](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)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](N)CC(C)C)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/C148H211BBrF4N33O19/c1-9-90(6)123(140(200)174-115(66-58-94-38-18-13-19-39-94)133(193)171-114(53-32-74-167-147(163)164)135(195)179-124(91(7)10-2)141(201)176-116(85-96-55-63-107(188)64-56-96)137(197)168-109(129(158)189)65-57-93-36-16-12-17-37-93)178-134(194)111(50-27-29-71-156)173-144(204)127(101-43-22-15-23-44-101)182-139(199)118(87-106-88-187(184-183-106)79-78-185-75-33-46-103-81-95(59-67-119(103)185)60-68-120-122(150)121(206-149(154,205-120)148(151,152)153)69-61-97-83-104-47-34-76-186-77-35-48-105(84-97)128(104)186)177-142(202)125(92(8)11-3)180-138(198)117(86-98-54-62-99-40-24-25-45-102(99)82-98)175-132(192)112(51-30-72-165-145(159)160)170-131(191)110(49-26-28-70-155)172-143(203)126(100-41-20-14-21-42-100)181-136(196)113(52-31-73-166-146(161)162)169-130(190)108(157)80-89(4)5/h12-13,16-19,24-25,36-40,45,54-56,59-64,67-69,81-84,88-92,100-101,108-118,123-127,188H,9-11,14-15,20-23,26-35,41-44,46-53,57-58,65-66,70-80,85-87,155-157H2,1-8H3,(H2,158,189)(H,168,197)(H,169,190)(H,170,191)(H,171,193)(H,172,203)(H,173,204)(H,174,200)(H,175,192)(H,176,201)(H,177,202)(H,178,194)(H,179,195)(H,180,198)(H,181,196)(H,182,199)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/b68-60+,69-61+/t90-,91-,92-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,123-,124-,125-,126-,127-,149?/m1/s1

Standard InChI Key:  ZLEUWOOAZREWRY-KSDUPCJASA-N

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

Properties

Molecular Weight: 2923.24

Molecular Weight (Monoisotopic): 2920.5772

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