ID: ALA1090970

Max Phase: Preclinical

Molecular Formula: C146H200N38O34S4

Molecular Weight: 3159.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C146H200N38O34S4/c1-79(2)57-107-135(211)167-95(59-87-43-47-91(187)48-44-87)119(197)141(217)183-55-29-41-105(183)133(209)173-103(123(147)199)75-219-221-145(7,8)121(139(215)175-117(81(5)185)137(213)157-69-111(191)165-101(65-89-67-153-77-161-89)129(205)169-97(61-83-31-19-15-20-32-83)125(201)159-71-113(193)179(11)73-115(195)181(107)13)177-131(207)99(63-85-35-23-17-24-36-85)171-127(203)93(39-27-53-155-143(149)150)163-109(189)51-52-110(190)164-94(40-28-54-156-144(151)152)128(204)172-100(64-86-37-25-18-26-38-86)132(208)178-122-140(216)176-118(82(6)186)138(214)158-70-112(192)166-102(66-90-68-154-78-162-90)130(206)170-98(62-84-33-21-16-22-34-84)126(202)160-72-114(194)180(12)74-116(196)182(14)108(58-80(3)4)136(212)168-96(60-88-45-49-92(188)50-46-88)120(198)142(218)184-56-30-42-106(184)134(210)174-104(124(148)200)76-220-222-146(122,9)10/h15-26,31-38,43-50,67-68,77-82,93-108,117-118,121-122,185-188H,27-30,39-42,51-66,69-76H2,1-14H3,(H2,147,199)(H2,148,200)(H,153,161)(H,154,162)(H,157,213)(H,158,214)(H,159,201)(H,160,202)(H,163,189)(H,164,190)(H,165,191)(H,166,192)(H,167,211)(H,168,212)(H,169,205)(H,170,206)(H,171,203)(H,172,204)(H,173,209)(H,174,210)(H,175,215)(H,176,216)(H,177,207)(H,178,208)(H4,149,150,155)(H4,151,152,156)/t81-,82-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,117+,118+,121-,122-/m1/s1

Standard InChI Key:  XJMSSJXEWKKJAD-UBJADOFFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3159.71

Molecular Weight (Monoisotopic): 3157.3972

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. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR..  (2010)  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.,  53  (4): [PMID:20092334] [10.1021/jm901128z]

Source

Source(1):

• Scientific Literature