ID: ALA4559408

Max Phase: Preclinical

Molecular Formula: C106H176N34O23S5

Molecular Weight: 2455.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C106H176N34O23S5/c1-11-56(6)83-103(161)138-84(57(7)12-2)104(162)139-85(58(8)13-3)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-164-10)92(150)134-76-51-167-168-52-77(135-94(152)70(42-55(4)5)128-87(145)59(9)111)100(158)131-74(46-81(113)142)98(156)136-78(101(159)130-73(45-80(112)141)97(155)126-68(93(151)137-83)32-24-39-118-106(115)116)53-166-165-50-75(88(146)120-49-82(143)122-65(29-17-21-36-108)89(147)123-64(86(114)144)28-16-20-35-107)133-91(149)67(31-19-23-38-110)124-90(148)66(30-18-22-37-109)125-95(153)71(129-99(76)157)43-60-47-119-63-27-15-14-26-62(60)63/h14-15,26-27,47-48,54-59,64-79,83-85,119H,11-13,16-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,59-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-,85-/m0/s1

Standard InChI Key:  DBRBZVDPIWOVAV-RJISSDALSA-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: 2455.12

Molecular Weight (Monoisotopic): 2453.2251

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. Aretz CD, Vadukoot AK, Hopkins CR..  (2019)  Discovery of Small Molecule Renal Outer Medullary Potassium (ROMK) Channel Inhibitors: A Brief History of Medicinal Chemistry Approaches To Develop Novel Diuretic Therapeutics.,  62  (19): [PMID:31034224] [10.1021/acs.jmedchem.8b01891]

Source

Source(1):

• Scientific Literature