ID: ALA2304310

Max Phase: Preclinical

Molecular Formula: C156H220N38O39S4

Molecular Weight: 3379.97

Molecule Type: Unknown

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)CCOCCOCCOCCOCCOCCC(=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/C156H220N38O39S4/c1-89(2)67-117-145(221)177-105(69-97-43-47-101(197)48-44-97)129(207)151(227)193-55-29-41-115(193)143(219)183-113(133(157)209)85-234-236-155(7,8)131(149(225)185-127(91(5)195)147(223)167-79-121(201)175-111(75-99-77-163-87-171-99)139(215)179-107(71-93-31-19-15-20-32-93)135(211)169-81-123(203)189(11)83-125(205)191(117)13)187-141(217)109(73-95-35-23-17-24-36-95)181-137(213)103(39-27-53-165-153(159)160)173-119(199)51-57-229-59-61-231-63-65-233-66-64-232-62-60-230-58-52-120(200)174-104(40-28-54-166-154(161)162)138(214)182-110(74-96-37-25-18-26-38-96)142(218)188-132-150(226)186-128(92(6)196)148(224)168-80-122(202)176-112(76-100-78-164-88-172-100)140(216)180-108(72-94-33-21-16-22-34-94)136(212)170-82-124(204)190(12)84-126(206)192(14)118(68-90(3)4)146(222)178-106(70-98-45-49-102(198)50-46-98)130(208)152(228)194-56-30-42-116(194)144(220)184-114(134(158)210)86-235-237-156(132,9)10/h15-26,31-38,43-50,77-78,87-92,103-118,127-128,131-132,195-198H,27-30,39-42,51-76,79-86H2,1-14H3,(H2,157,209)(H2,158,210)(H,163,171)(H,164,172)(H,167,223)(H,168,224)(H,169,211)(H,170,212)(H,173,199)(H,174,200)(H,175,201)(H,176,202)(H,177,221)(H,178,222)(H,179,215)(H,180,216)(H,181,213)(H,182,214)(H,183,219)(H,184,220)(H,185,225)(H,186,226)(H,187,217)(H,188,218)(H4,159,160,165)(H4,161,162,166)/t91-,92-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,127+,128+,131-,132-/m1/s1

Standard InChI Key:  RGGXRDUKCFGKPM-QZEYALEASA-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: 3379.97

Molecular Weight (Monoisotopic): 3377.5283

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