ID: ALA4075295

Max Phase: Preclinical

Molecular Formula: C91H147N45O14

Molecular Weight: 2095.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C91H147N45O14/c92-54(40-48-43-121-55-19-4-1-16-51(48)55)72(140)128-60(24-9-33-114-85(98)99)80(148)136-68(42-50-45-123-57-21-6-3-18-53(50)57)82(150)134-66(30-15-39-120-91(110)111)81(149)135-67(41-49-44-122-56-20-5-2-17-52(49)56)73(141)125-46-69(137)124-47-70(138)126-59(23-8-32-113-84(96)97)74(142)129-62(26-11-35-116-87(102)103)76(144)131-64(28-13-37-118-89(106)107)78(146)133-65(29-14-38-119-90(108)109)79(147)132-63(27-12-36-117-88(104)105)77(145)130-61(25-10-34-115-86(100)101)75(143)127-58(71(93)139)22-7-31-112-83(94)95/h1-6,16-21,43-45,54,58-68,121-123H,7-15,22-42,46-47,92H2,(H2,93,139)(H,124,137)(H,125,141)(H,126,138)(H,127,143)(H,128,140)(H,129,142)(H,130,145)(H,131,144)(H,132,147)(H,133,146)(H,134,150)(H,135,149)(H,136,148)(H4,94,95,112)(H4,96,97,113)(H4,98,99,114)(H4,100,101,115)(H4,102,103,116)(H4,104,105,117)(H4,106,107,118)(H4,108,109,119)(H4,110,111,120)/t54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  MWQWJOPPCIOSKD-OEJCPEPESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2095.48

Molecular Weight (Monoisotopic): 2094.2174

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. Eksteen JJ, Ausbacher D, Simon-Santamaria J, Stiberg T, Cavalcanti-Jacobsen C, Wushur I, Svendsen JS, Rekdal Ø..  (2017)  Iterative Design and in Vivo Evaluation of an Oncolytic Antilymphoma Peptide.,  60  (1): [PMID:28004928] [10.1021/acs.jmedchem.6b00839]

Source

Source(1):

• Scientific Literature