ID: ALA429181

Max Phase: Preclinical

Molecular Formula: C102H168N34O22

Molecular Weight: 2222.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCNC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C

Standard InChI:  InChI=1S/C102H168N34O22/c1-9-58(6)80(91(151)120-63(23-12-39-114-99(104)105)82(142)126-70(53-137)56(2)3)129-89(149)76-31-19-46-133(76)95(155)66(25-14-41-116-101(108)109)122-86(146)73-28-18-48-135(73)97(157)69(51-61-52-113-55-118-61)125-84(144)71(54-138)127-92(152)81(59(7)139)130-90(150)77-32-20-47-134(77)96(156)67(26-15-42-117-102(110)111)123-87(147)75-30-21-49-136(75)98(158)79(57(4)5)128-83(143)68(50-60-33-35-62(140)36-34-60)124-88(148)74-29-17-45-132(74)94(154)65(24-13-40-115-100(106)107)121-85(145)72-27-16-44-131(72)93(153)64(22-10-11-38-103)119-78(141)37-43-112-8/h33-36,52-53,55-59,63-77,79-81,112,138-140H,9-32,37-51,54,103H2,1-8H3,(H,113,118)(H,119,141)(H,120,151)(H,121,145)(H,122,146)(H,123,147)(H,124,148)(H,125,144)(H,126,142)(H,127,152)(H,128,143)(H,129,149)(H,130,150)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-/m0/s1

Standard InChI Key:  KPCUEKUUAOPMOC-KVJQSOGOSA-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: 2222.68

Molecular Weight (Monoisotopic): 2221.3072

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. de Visser PC, van Hooft PA, de Vries AM, de Jong A, van der Marel GA, Overkleeft HS, Noort D..  (2005)  Biological evaluation of Tyr6 and Ser7 modified drosocin analogues.,  15  (11): [PMID:15911277] [10.1016/j.bmcl.2005.03.074]

Source

Source(1):

• Scientific Literature