ID: ALA3272681

Max Phase: Preclinical

Molecular Formula: C117H199N41O41

Molecular Weight: 2836.12

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C117H199N41O41/c1-55(2)42-71(94(179)135-50-89(175)176)149-109(194)78(52-160)154-98(183)64(23-12-15-37-120)141-99(184)67(28-32-84(165)166)143-104(189)73(44-60-48-130-54-136-60)150-110(195)79(53-161)155-102(187)69(30-34-86(169)170)146-112(197)90(57(5)6)156-106(191)72(43-56(3)4)153-113(198)91(58(7)8)157-107(192)74(45-82(123)163)151-105(190)76(47-88(173)174)152-101(186)68(29-33-85(167)168)142-96(181)63(22-11-14-36-119)139-95(180)62(21-10-13-35-118)140-97(182)65(24-17-39-132-116(126)127)145-111(196)80-26-19-41-158(80)114(199)70(25-18-40-133-117(128)129)147-100(185)66(27-31-81(122)162)144-108(193)77(51-159)138-83(164)49-134-92(177)59(9)137-103(188)75(46-87(171)172)148-93(178)61(121)20-16-38-131-115(124)125/h48,54-59,61-80,90-91,159-161H,10-47,49-53,118-121H2,1-9H3,(H2,122,162)(H2,123,163)(H,130,136)(H,134,177)(H,135,179)(H,137,188)(H,138,164)(H,139,180)(H,140,182)(H,141,184)(H,142,181)(H,143,189)(H,144,193)(H,145,196)(H,146,197)(H,147,185)(H,148,178)(H,149,194)(H,150,195)(H,151,190)(H,152,186)(H,153,198)(H,154,183)(H,155,187)(H,156,191)(H,157,192)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H4,124,125,131)(H4,126,127,132)(H4,128,129,133)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,90-,91-/m0/s1

Standard InChI Key:  FPGANZUTDSOUMV-HZUDAGDISA-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: 2836.12

Molecular Weight (Monoisotopic): 2834.4747

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. Rosenblatt M, Keutmann HT, Tregear GW, Potts JT..  (1977)  Synthesis of a fragment of human parathyroid hormore, hPTH-(44-68).,  20  (11): [PMID:915904] [10.1021/jm00221a017]

Source

Source(1):

• Scientific Literature