ID: ALA4648474

Max Phase: Preclinical

Molecular Formula: C124H211N41O31

Molecular Weight: 2772.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C124H211N41O31/c1-15-63(9)94(116(192)151-77(32-22-24-48-126)107(183)162-95(64(10)16-2)117(193)153-82(42-45-91(129)171)109(185)164-97(66(12)18-4)119(195)158-85(54-62(7)8)111(187)159-88(59-166)114(190)148-76(31-21-23-47-125)104(180)155-84(53-61(5)6)110(186)146-75(99(131)175)33-25-49-140-121(132)133)161-100(176)67(13)145-102(178)83(43-46-93(173)174)154-118(194)96(65(11)17-3)163-108(184)80(36-28-52-143-124(138)139)149-115(191)89(60-167)160-112(188)86(55-69-37-39-71(169)40-38-69)156-105(181)79(35-27-51-142-123(136)137)152-120(196)98(68(14)168)165-113(189)87(57-92(130)172)157-106(182)81(41-44-90(128)170)150-103(179)78(34-26-50-141-122(134)135)147-101(177)73(127)56-70-58-144-74-30-20-19-29-72(70)74/h19-20,29-30,37-40,58,61-68,73,75-89,94-98,144,166-169H,15-18,21-28,31-36,41-57,59-60,125-127H2,1-14H3,(H2,128,170)(H2,129,171)(H2,130,172)(H2,131,175)(H,145,178)(H,146,186)(H,147,177)(H,148,190)(H,149,191)(H,150,179)(H,151,192)(H,152,196)(H,153,193)(H,154,194)(H,155,180)(H,156,181)(H,157,182)(H,158,195)(H,159,187)(H,160,188)(H,161,176)(H,162,183)(H,163,184)(H,164,185)(H,165,189)(H,173,174)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)(H4,138,139,143)/t63-,64-,65-,66-,67-,68+,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  IITBKNGTZFILAM-SZONTUEDSA-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: 2772.31

Molecular Weight (Monoisotopic): 2770.6195

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. Saitoh M, Takayama K, Hitachi K, Taguchi A, Taniguchi A, Tsuchida K, Hayashi Y..  (2020)  Discovery of a follistatin-derived myostatin inhibitory peptide.,  30  (3): [PMID:31874826] [10.1016/j.bmcl.2019.126892]

Source

Source(1):

• Scientific Literature