ID: ALA1255873

Max Phase: Preclinical

Molecular Formula: C121H200N38O26

Molecular Weight: 2603.17

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C121H200N38O26/c1-16-68(10)95(114(181)149-78(43-30-50-134-118(126)127)101(168)139-62-92(162)138-63-93(163)144-79(44-31-51-135-119(128)129)102(169)141-69(11)97(164)140-71(13)99(166)156-94(67(8)9)113(180)153-85(56-65(4)5)110(177)152-88(61-91(125)161)108(175)143-72(14)117(184)185)157-105(172)83(46-33-53-137-121(132)133)145-98(165)70(12)142-107(174)86(59-75-37-22-18-23-38-75)151-111(178)87(60-76-39-24-19-25-40-76)150-104(171)80(41-26-28-48-122)146-103(170)82(45-32-52-136-120(130)131)147-109(176)84(55-64(2)3)154-115(182)96(73(15)160)158-106(173)81(42-27-29-49-123)148-112(179)90-47-34-54-159(90)116(183)89(57-66(6)7)155-100(167)77(124)58-74-35-20-17-21-36-74/h17-25,35-40,64-73,77-90,94-96,160H,16,26-34,41-63,122-124H2,1-15H3,(H2,125,161)(H,138,162)(H,139,168)(H,140,164)(H,141,169)(H,142,174)(H,143,175)(H,144,163)(H,145,165)(H,146,170)(H,147,176)(H,148,179)(H,149,181)(H,150,171)(H,151,178)(H,152,177)(H,153,180)(H,154,182)(H,155,167)(H,156,166)(H,157,172)(H,158,173)(H,184,185)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/t68-,69-,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,94-,95-,96-/m0/s1

Standard InChI Key:  IFBIGSDYFSGUQP-FECNYNEWSA-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: 2603.17

Molecular Weight (Monoisotopic): 2601.5496

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. Reynolds NL, De Cecco M, Taylor K, Stanton C, Kilanowski F, Kalapothakis J, Seo E, Uhrin D, Campopiano D, Govan J, Macmillan D, Barran P, Dorin JR..  (2010)  Peptide fragments of a beta-defensin derivative with potent bactericidal activity.,  54  (5): [PMID:20176896] [10.1128/aac.01568-09]

Source

Source(1):

• Scientific Literature