ID: ALA4567033

Max Phase: Preclinical

Molecular Formula: C100H172N38O32S4

Molecular Weight: 2546.98

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C100H172N38O32S4/c1-46(76(108)149)118-77(150)47(2)120-89(162)64-42-171-174-45-67-92(165)135-75(49(4)139)97(170)138-41-52(142)36-70(138)96(169)137-40-51(141)35-69(137)94(167)126-56(19-7-11-29-103)81(154)122-54(17-5-9-27-101)80(153)119-48(3)78(151)121-55(18-6-10-28-102)83(156)130-63(38-74(147)148)87(160)124-57(21-14-32-116-99(111)112)82(155)125-59(23-25-71(106)143)86(159)132-65(43-172-173-44-66(91(164)134-67)133-88(161)62(37-73(145)146)129-79(152)53(105)16-13-31-115-98(109)110)90(163)128-61(20-8-12-30-104)95(168)136-39-50(140)34-68(136)93(166)127-60(24-26-72(107)144)85(158)123-58(84(157)131-64)22-15-33-117-100(113)114/h46-70,75,139-142H,5-45,101-105H2,1-4H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,150)(H,119,153)(H,120,162)(H,121,151)(H,122,154)(H,123,158)(H,124,160)(H,125,155)(H,126,167)(H,127,166)(H,128,163)(H,129,152)(H,130,156)(H,131,157)(H,132,159)(H,133,161)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1

Standard InChI Key:  RFJZQQAYPMPIRL-HHYQUAHVSA-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: 2546.98

Molecular Weight (Monoisotopic): 2545.1883

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. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

• Scientific Literature