ID: ALA3621381

Max Phase: Preclinical

Molecular Formula: C113H170N34O31S9

Molecular Weight: 2789.41

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)CC)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]2CSSC[C@@H]3NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccccc5)NC1=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC3=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N2)C(=O)NCC(=O)N4

Standard InChI:  InChI=1S/C113H170N34O31S9/c1-8-56(3)86-108(173)132-69(36-60-22-12-10-13-23-60)97(162)139-80-52-183-182-48-76-101(166)140-78-50-185-186-51-79(138-95(160)68(30-35-179-7)126-83(151)43-122-91(156)74(46-180-181-47-75(137-104(80)169)92(157)123-44-84(152)127-76)136-94(159)65(26-16-18-31-114)129-100(165)73(45-148)135-93(158)67(28-20-33-121-113(117)118)128-98(163)70(131-103(78)168)38-62-41-119-54-124-62)105(170)141-77(102(167)130-66(27-17-19-32-115)96(161)146-89(59(6)150)112(177)178)49-184-187-53-81(106(171)143-86)142-109(174)87(57(4)9-2)144-107(172)82-29-21-34-147(82)111(176)72(37-61-24-14-11-15-25-61)134-99(164)71(39-63-42-120-55-125-63)133-110(175)88(58(5)149)145-90(155)64(116)40-85(153)154/h10-15,22-25,41-42,54-59,64-82,86-89,148-150H,8-9,16-21,26-40,43-53,114-116H2,1-7H3,(H,119,124)(H,120,125)(H,122,156)(H,123,157)(H,126,151)(H,127,152)(H,128,163)(H,129,165)(H,130,167)(H,131,168)(H,132,173)(H,133,175)(H,134,164)(H,135,158)(H,136,159)(H,137,169)(H,138,160)(H,139,162)(H,140,166)(H,141,170)(H,142,174)(H,143,171)(H,144,172)(H,145,155)(H,146,161)(H,153,154)(H,177,178)(H4,117,118,121)/t56-,57-,58+,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79+,80-,81-,82-,86-,87-,88-,89-/m0/s1

Standard InChI Key:  XJOTXKZIRSHZQV-REZAWHTQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2789.41

Molecular Weight (Monoisotopic): 2787.0258

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. Chua K, Fung E, Micewicz ED, Ganz T, Nemeth E, Ruchala P..  (2015)  Small cyclic agonists of iron regulatory hormone hepcidin.,  25  (21): [PMID:25813158] [10.1016/j.bmcl.2015.03.012]

Source

Source(1):

• Scientific Literature