ID: ALA442115

Max Phase: Preclinical

Molecular Formula: C119H203N29O28S2

Molecular Weight: 2552.24

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C119H203N29O28S2/c1-19-69(14)95(116(172)147-96(73(18)151)117(173)134-78(42-27-32-48-121)102(158)130-77(41-26-31-47-120)104(160)142-89(62-178)119(175)176)146-99(155)72(17)128-111(167)88(61-177)141-103(159)79(43-28-33-49-122)133-114(170)93(67(10)11)145-110(166)87(60-150)140-112(168)90-46-36-52-148(90)118(174)85(55-65(6)7)138-115(171)94(68(12)13)144-106(162)81(45-30-35-51-124)132-109(165)86(59-149)139-98(154)71(16)129-113(169)92(66(8)9)143-105(161)80(44-29-34-50-123)131-108(164)84(57-75-39-24-21-25-40-75)137-107(163)83(54-64(4)5)135-97(153)70(15)127-91(152)58-126-101(157)82(53-63(2)3)136-100(156)76(125)56-74-37-22-20-23-38-74/h20-25,37-40,63-73,76-90,92-96,149-151,177-178H,19,26-36,41-62,120-125H2,1-18H3,(H,126,157)(H,127,152)(H,128,167)(H,129,169)(H,130,158)(H,131,164)(H,132,165)(H,133,170)(H,134,173)(H,135,153)(H,136,156)(H,137,163)(H,138,171)(H,139,154)(H,140,168)(H,141,159)(H,142,160)(H,143,161)(H,144,162)(H,145,166)(H,146,155)(H,147,172)(H,175,176)/t69-,70-,71-,72-,73+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-,96-/m0/s1

Standard InChI Key:  UNHCFOCTXISTEN-ZOIRHJITSA-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: 2552.24

Molecular Weight (Monoisotopic): 2550.4794

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. Won HS, Seo MD, Jung SJ, Lee SJ, Kang SJ, Son WS, Kim HJ, Park TK, Park SJ, Lee BJ..  (2006)  Structural determinants for the membrane interaction of novel bioactive undecapeptides derived from gaegurin 5.,  49  (16): [PMID:16884301] [10.1021/jm050996u]

Source

Source(1):

• Scientific Literature